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【悬赏金币】回答本帖问题，作者carbob将赠送您 20 个金币

carbob

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注册: 2020-02-27
性别: GG
专业: 材料物理化学

[求助] 求助MOF253结构的cif文件？已有1人参与

求助MOF253结构的cif文件？

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1楼2023-10-31 09:14:28

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

wangyikeco

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专业: 凝聚态物性 II ：电子结构

【答案】应助回帖

感谢参与，应助指数 +1

#======================================================================

# CRYSTAL DATA

#----------------------------------------------------------------------

data_VESTA_phase_1

_pd_phase_name                      'MOF-5, evacuated PBEsol             '
_cell_length_a                      25.86584
_cell_length_b                      25.86584
_cell_length_c                      25.86584
_cell_angle_alpha                   90
_cell_angle_beta                      90
_cell_angle_gamma                   90
_symmetry_space_group_name_H-M       'P 1'
_symmetry_Int_Tables_number          1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'

loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_B_iso_or_equiv
_atom_site_type_symbol
Zn1       1.0    0.293367    0.293367    0.206633    Biso  1.000000 Zn
Zn2       1.0    0.706633    0.706633    0.793367    Biso  1.000000 Zn
Zn3       1.0    0.706633    0.706633    0.206633    Biso  1.000000 Zn
Zn4       1.0    0.293367    0.293367    0.793367    Biso  1.000000 Zn
Zn5       1.0    0.706633    0.293367    0.793367    Biso  1.000000 Zn
Zn6       1.0    0.293367    0.706633    0.206633    Biso  1.000000 Zn
Zn7       1.0    0.293367    0.706633    0.793367    Biso  1.000000 Zn
Zn8       1.0    0.706633    0.293367    0.206633    Biso  1.000000 Zn
Zn9       1.0    0.206633    0.293367    0.293367    Biso  1.000000 Zn
Zn10    1.0    0.793367    0.706633    0.706633    Biso  1.000000 Zn
Zn11    1.0    0.206633    0.706633    0.706633    Biso  1.000000 Zn
Zn12    1.0    0.793367    0.293367    0.293367    Biso  1.000000 Zn
Zn13    1.0    0.793367    0.706633    0.293367    Biso  1.000000 Zn
Zn14    1.0    0.206633    0.293367    0.706633    Biso  1.000000 Zn
Zn15    1.0    0.793367    0.293367    0.706633    Biso  1.000000 Zn
Zn16    1.0    0.206633    0.706633    0.293367    Biso  1.000000 Zn
Zn17    1.0    0.293367    0.206633    0.293367    Biso  1.000000 Zn
Zn18    1.0    0.706633    0.793367    0.706633    Biso  1.000000 Zn
Zn19    1.0    0.706633    0.206633    0.706633    Biso  1.000000 Zn
Zn20    1.0    0.293367    0.793367    0.293367    Biso  1.000000 Zn
Zn21    1.0    0.293367    0.793367    0.706633    Biso  1.000000 Zn
Zn22    1.0    0.706633    0.206633    0.293367    Biso  1.000000 Zn
Zn23    1.0    0.706633    0.793367    0.293367    Biso  1.000000 Zn
Zn24    1.0    0.293367    0.206633    0.706633    Biso  1.000000 Zn
Zn25    1.0    0.206633    0.793367    0.793367    Biso  1.000000 Zn
Zn26    1.0    0.793367    0.206633    0.206633    Biso  1.000000 Zn
Zn27    1.0    0.206633    0.206633    0.206633    Biso  1.000000 Zn
Zn28    1.0    0.793367    0.793367    0.793367    Biso  1.000000 Zn
Zn29    1.0    0.793367    0.206633    0.793367    Biso  1.000000 Zn
Zn30    1.0    0.206633    0.793367    0.206633    Biso  1.000000 Zn
Zn31    1.0    0.793367    0.793367    0.206633    Biso  1.000000 Zn
Zn32    1.0    0.206633    0.206633    0.793367    Biso  1.000000 Zn
O1       1.0    0.250000    0.250000    0.250000    Biso  1.000000 O
O2       1.0    0.750000    0.750000    0.750000    Biso  1.000000 O
O3       1.0    0.750000    0.750000    0.250000    Biso  1.000000 O
O4       1.0    0.250000    0.250000    0.750000    Biso  1.000000 O
O5       1.0    0.750000    0.250000    0.750000    Biso  1.000000 O
O6       1.0    0.250000    0.750000    0.250000    Biso  1.000000 O
O7       1.0    0.250000    0.750000    0.750000    Biso  1.000000 O
O8       1.0    0.750000    0.250000    0.250000    Biso  1.000000 O
O9       1.0    0.281042    0.366348    0.218958    Biso  1.000000 O
O10       1.0    0.718958    0.633652    0.781042    Biso  1.000000 O
O11       1.0    0.718958    0.633652    0.218958    Biso  1.000000 O
O12       1.0    0.281042    0.366348    0.781042    Biso  1.000000 O
O13       1.0    0.718958    0.366348    0.781042    Biso  1.000000 O
O14       1.0    0.281042    0.633652    0.218958    Biso  1.000000 O
O15       1.0    0.281042    0.633652    0.781042    Biso  1.000000 O
O16       1.0    0.718958    0.366348    0.218958    Biso  1.000000 O
O17       1.0    0.218958    0.281042    0.366348    Biso  1.000000 O
O18       1.0    0.781042    0.718958    0.633652    Biso  1.000000 O
O19       1.0    0.218958    0.718958    0.633652    Biso  1.000000 O
O20       1.0    0.781042    0.281042    0.366348    Biso  1.000000 O
O21       1.0    0.781042    0.718958    0.366348    Biso  1.000000 O
O22       1.0    0.218958    0.281042    0.633652    Biso  1.000000 O
O23       1.0    0.781042    0.281042    0.633652    Biso  1.000000 O
O24       1.0    0.218958    0.718958    0.366348    Biso  1.000000 O
O25       1.0    0.366348    0.218958    0.281042    Biso  1.000000 O
O26       1.0    0.633652    0.781042    0.718958    Biso  1.000000 O
O27       1.0    0.633652    0.218958    0.718958    Biso  1.000000 O
O28       1.0    0.366348    0.781042    0.281042    Biso  1.000000 O
O29       1.0    0.366348    0.781042    0.718958    Biso  1.000000 O
O30       1.0    0.633652    0.218958    0.281042    Biso  1.000000 O
O31       1.0    0.633652    0.781042    0.281042    Biso  1.000000 O
O32       1.0    0.366348    0.218958    0.718958    Biso  1.000000 O
O33       1.0    0.366348    0.281042    0.781042    Biso  1.000000 O
O34       1.0    0.633652    0.718958    0.218958    Biso  1.000000 O
O35       1.0    0.633652    0.718958    0.781042    Biso  1.000000 O
O36       1.0    0.366348    0.281042    0.218958    Biso  1.000000 O
O37       1.0    0.366348    0.718958    0.218958    Biso  1.000000 O
O38       1.0    0.633652    0.281042    0.781042    Biso  1.000000 O
O39       1.0    0.633652    0.281042    0.218958    Biso  1.000000 O
O40       1.0    0.366348    0.718958    0.781042    Biso  1.000000 O
O41       1.0    0.281042    0.218958    0.633652    Biso  1.000000 O
O42       1.0    0.718958    0.781042    0.366348    Biso  1.000000 O
O43       1.0    0.718958    0.218958    0.366348    Biso  1.000000 O
O44       1.0    0.281042    0.781042    0.633652    Biso  1.000000 O
O45       1.0    0.718958    0.781042    0.633652    Biso  1.000000 O
O46       1.0    0.281042    0.218958    0.366348    Biso  1.000000 O
O47       1.0    0.281042    0.781042    0.366348    Biso  1.000000 O
O48       1.0    0.718958    0.218958    0.633652    Biso  1.000000 O
O49       1.0    0.218958    0.366348    0.718958    Biso  1.000000 O
O50       1.0    0.781042    0.633652    0.281042    Biso  1.000000 O
O51       1.0    0.218958    0.633652    0.281042    Biso  1.000000 O
O52       1.0    0.781042    0.366348    0.718958    Biso  1.000000 O
O53       1.0    0.781042    0.366348    0.281042    Biso  1.000000 O
O54       1.0    0.218958    0.633652    0.718958    Biso  1.000000 O
O55       1.0    0.781042    0.633652    0.718958    Biso  1.000000 O
O56       1.0    0.218958    0.366348    0.281042    Biso  1.000000 O
O57       1.0    0.281042    0.866348    0.718958    Biso  1.000000 O
O58       1.0    0.718958    0.133652    0.281042    Biso  1.000000 O
O59       1.0    0.718958    0.133652    0.718958    Biso  1.000000 O
O60       1.0    0.281042    0.866348    0.281042    Biso  1.000000 O
O61       1.0    0.718958    0.866348    0.281042    Biso  1.000000 O
O62       1.0    0.281042    0.133652    0.718958    Biso  1.000000 O
O63       1.0    0.281042    0.133652    0.281042    Biso  1.000000 O
O64       1.0    0.718958    0.866348    0.718958    Biso  1.000000 O
O65       1.0    0.218958    0.781042    0.866348    Biso  1.000000 O
O66       1.0    0.781042    0.218958    0.133652    Biso  1.000000 O
O67       1.0    0.218958    0.218958    0.133652    Biso  1.000000 O
O68       1.0    0.781042    0.781042    0.866348    Biso  1.000000 O
O69       1.0    0.781042    0.218958    0.866348    Biso  1.000000 O
O70       1.0    0.218958    0.781042    0.133652    Biso  1.000000 O
O71       1.0    0.781042    0.781042    0.133652    Biso  1.000000 O
O72       1.0    0.218958    0.218958    0.866348    Biso  1.000000 O
O73       1.0    0.281042    0.718958    0.133652    Biso  1.000000 O
O74       1.0    0.718958    0.281042    0.866348    Biso  1.000000 O
O75       1.0    0.718958    0.718958    0.866348    Biso  1.000000 O
O76       1.0    0.281042    0.281042    0.133652    Biso  1.000000 O
O77       1.0    0.718958    0.281042    0.133652    Biso  1.000000 O
O78       1.0    0.281042    0.718958    0.866348    Biso  1.000000 O
O79       1.0    0.281042    0.281042    0.866348    Biso  1.000000 O
O80       1.0    0.718958    0.718958    0.133652    Biso  1.000000 O
O81       1.0    0.218958    0.866348    0.218958    Biso  1.000000 O
O82       1.0    0.781042    0.133652    0.781042    Biso  1.000000 O
O83       1.0    0.218958    0.133652    0.781042    Biso  1.000000 O
O84       1.0    0.781042    0.866348    0.218958    Biso  1.000000 O
O85       1.0    0.781042    0.866348    0.781042    Biso  1.000000 O
O86       1.0    0.218958    0.133652    0.218958    Biso  1.000000 O
O87       1.0    0.781042    0.133652    0.218958    Biso  1.000000 O
O88       1.0    0.218958    0.866348    0.781042    Biso  1.000000 O
O89       1.0    0.866348    0.218958    0.781042    Biso  1.000000 O
O90       1.0    0.133652    0.781042    0.218958    Biso  1.000000 O
O91       1.0    0.133652    0.218958    0.218958    Biso  1.000000 O
O92       1.0    0.866348    0.781042    0.781042    Biso  1.000000 O
O93       1.0    0.866348    0.781042    0.218958    Biso  1.000000 O
O94       1.0    0.133652    0.218958    0.781042    Biso  1.000000 O
O95       1.0    0.133652    0.781042    0.781042    Biso  1.000000 O
O96       1.0    0.866348    0.218958    0.218958    Biso  1.000000 O
O97       1.0    0.866348    0.281042    0.281042    Biso  1.000000 O
O98       1.0    0.133652    0.718958    0.718958    Biso  1.000000 O
O99       1.0    0.133652    0.718958    0.281042    Biso  1.000000 O
O100    1.0    0.866348    0.281042    0.718958    Biso  1.000000 O
O101    1.0    0.866348    0.718958    0.718958    Biso  1.000000 O
O102    1.0    0.133652    0.281042    0.281042    Biso  1.000000 O
O103    1.0    0.133652    0.281042    0.718958    Biso  1.000000 O
O104    1.0    0.866348    0.718958    0.281042    Biso  1.000000 O
C1       1.0    0.250000    0.388617    0.250000    Biso  1.000000 C
C2       1.0    0.750000    0.611383    0.750000    Biso  1.000000 C
C3       1.0    0.750000    0.611383    0.250000    Biso  1.000000 C
C4       1.0    0.250000    0.388617    0.750000    Biso  1.000000 C
C5       1.0    0.750000    0.388617    0.750000    Biso  1.000000 C
C6       1.0    0.250000    0.611383    0.250000    Biso  1.000000 C
C7       1.0    0.250000    0.611383    0.750000    Biso  1.000000 C
C8       1.0    0.750000    0.388617    0.250000    Biso  1.000000 C
C9       1.0    0.250000    0.250000    0.388617    Biso  1.000000 C
C10       1.0    0.750000    0.750000    0.611383    Biso  1.000000 C
C11       1.0    0.250000    0.750000    0.611383    Biso  1.000000 C
C12       1.0    0.750000    0.250000    0.388617    Biso  1.000000 C
C13       1.0    0.750000    0.750000    0.388617    Biso  1.000000 C
C14       1.0    0.250000    0.250000    0.611383    Biso  1.000000 C
C15       1.0    0.750000    0.250000    0.611383    Biso  1.000000 C
C16       1.0    0.250000    0.750000    0.388617    Biso  1.000000 C
C17       1.0    0.388617    0.250000    0.250000    Biso  1.000000 C
C18       1.0    0.611383    0.750000    0.750000    Biso  1.000000 C
C19       1.0    0.611383    0.250000    0.750000    Biso  1.000000 C
C20       1.0    0.388617    0.750000    0.250000    Biso  1.000000 C
C21       1.0    0.388617    0.750000    0.750000    Biso  1.000000 C
C22       1.0    0.611383    0.250000    0.250000    Biso  1.000000 C
C23       1.0    0.611383    0.750000    0.250000    Biso  1.000000 C
C24       1.0    0.388617    0.250000    0.750000    Biso  1.000000 C
C25       1.0    0.250000    0.888617    0.750000    Biso  1.000000 C
C26       1.0    0.750000    0.111383    0.250000    Biso  1.000000 C
C27       1.0    0.750000    0.111383    0.750000    Biso  1.000000 C
C28       1.0    0.250000    0.888617    0.250000    Biso  1.000000 C
C29       1.0    0.750000    0.888617    0.250000    Biso  1.000000 C
C30       1.0    0.250000    0.111383    0.750000    Biso  1.000000 C
C31       1.0    0.250000    0.111383    0.250000    Biso  1.000000 C
C32       1.0    0.750000    0.888617    0.750000    Biso  1.000000 C
C33       1.0    0.250000    0.750000    0.888617    Biso  1.000000 C
C34       1.0    0.750000    0.250000    0.111383    Biso  1.000000 C
C35       1.0    0.250000    0.250000    0.111383    Biso  1.000000 C
C36       1.0    0.750000    0.750000    0.888617    Biso  1.000000 C
C37       1.0    0.750000    0.250000    0.888617    Biso  1.000000 C
C38       1.0    0.250000    0.750000    0.111383    Biso  1.000000 C
C39       1.0    0.750000    0.750000    0.111383    Biso  1.000000 C
C40       1.0    0.250000    0.250000    0.888617    Biso  1.000000 C
C41       1.0    0.888617    0.250000    0.750000    Biso  1.000000 C
C42       1.0    0.111383    0.750000    0.250000    Biso  1.000000 C
C43       1.0    0.111383    0.250000    0.250000    Biso  1.000000 C
C44       1.0    0.888617    0.750000    0.750000    Biso  1.000000 C
C45       1.0    0.888617    0.750000    0.250000    Biso  1.000000 C
C46       1.0    0.111383    0.250000    0.750000    Biso  1.000000 C
C47       1.0    0.111383    0.750000    0.750000    Biso  1.000000 C
C48       1.0    0.888617    0.250000    0.250000    Biso  1.000000 C
C49       1.0    0.250000    0.446192    0.250000    Biso  1.000000 C
C50       1.0    0.750000    0.553808    0.750000    Biso  1.000000 C
C51       1.0    0.750000    0.553808    0.250000    Biso  1.000000 C
C52       1.0    0.250000    0.446192    0.750000    Biso  1.000000 C
C53       1.0    0.750000    0.446192    0.750000    Biso  1.000000 C
C54       1.0    0.250000    0.553808    0.250000    Biso  1.000000 C
C55       1.0    0.250000    0.553808    0.750000    Biso  1.000000 C
C56       1.0    0.750000    0.446192    0.250000    Biso  1.000000 C
C57       1.0    0.250000    0.250000    0.446192    Biso  1.000000 C
C58       1.0    0.750000    0.750000    0.553808    Biso  1.000000 C
C59       1.0    0.250000    0.750000    0.553808    Biso  1.000000 C
C60       1.0    0.750000    0.250000    0.446192    Biso  1.000000 C
C61       1.0    0.750000    0.750000    0.446192    Biso  1.000000 C
C62       1.0    0.250000    0.250000    0.553808    Biso  1.000000 C
C63       1.0    0.750000    0.250000    0.553808    Biso  1.000000 C
C64       1.0    0.250000    0.750000    0.446192    Biso  1.000000 C
C65       1.0    0.446192    0.250000    0.250000    Biso  1.000000 C
C66       1.0    0.553808    0.750000    0.750000    Biso  1.000000 C
C67       1.0    0.553808    0.250000    0.750000    Biso  1.000000 C
C68       1.0    0.446192    0.750000    0.250000    Biso  1.000000 C
C69       1.0    0.446192    0.750000    0.750000    Biso  1.000000 C
C70       1.0    0.553808    0.250000    0.250000    Biso  1.000000 C
C71       1.0    0.553808    0.750000    0.250000    Biso  1.000000 C
C72       1.0    0.446192    0.250000    0.750000    Biso  1.000000 C
C73       1.0    0.250000    0.946192    0.750000    Biso  1.000000 C
C74       1.0    0.750000    0.053808    0.250000    Biso  1.000000 C
C75       1.0    0.750000    0.053808    0.750000    Biso  1.000000 C
C76       1.0    0.250000    0.946192    0.250000    Biso  1.000000 C
C77       1.0    0.750000    0.946192    0.250000    Biso  1.000000 C
C78       1.0    0.250000    0.053808    0.750000    Biso  1.000000 C
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C80       1.0    0.750000    0.946192    0.750000    Biso  1.000000 C
C81       1.0    0.250000    0.750000    0.946192    Biso  1.000000 C
C82       1.0    0.750000    0.250000    0.053808    Biso  1.000000 C
C83       1.0    0.250000    0.250000    0.053808    Biso  1.000000 C
C84       1.0    0.750000    0.750000    0.946192    Biso  1.000000 C
C85       1.0    0.750000    0.250000    0.946192    Biso  1.000000 C
C86       1.0    0.250000    0.750000    0.053808    Biso  1.000000 C
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C88       1.0    0.250000    0.250000    0.946192    Biso  1.000000 C
C89       1.0    0.946192    0.250000    0.750000    Biso  1.000000 C
C90       1.0    0.053808    0.750000    0.250000    Biso  1.000000 C
C91       1.0    0.053808    0.250000    0.250000    Biso  1.000000 C
C92       1.0    0.946192    0.750000    0.750000    Biso  1.000000 C
C93       1.0    0.946192    0.750000    0.250000    Biso  1.000000 C
C94       1.0    0.053808    0.250000    0.750000    Biso  1.000000 C
C95       1.0    0.053808    0.750000    0.750000    Biso  1.000000 C
C96       1.0    0.946192    0.250000    0.250000    Biso  1.000000 C
C97       1.0    0.283167    0.473179    0.216833    Biso  1.000000 C
C98       1.0    0.716833    0.526821    0.783167    Biso  1.000000 C
C99       1.0    0.716833    0.526821    0.216833    Biso  1.000000 C
C100    1.0    0.283167    0.473179    0.783167    Biso  1.000000 C
C101    1.0    0.716833    0.473179    0.783167    Biso  1.000000 C
C102    1.0    0.283167    0.526821    0.216833    Biso  1.000000 C
C103    1.0    0.283167    0.526821    0.783167    Biso  1.000000 C
C104    1.0    0.716833    0.473179    0.216833    Biso  1.000000 C
C105    1.0    0.216833    0.283167    0.473179    Biso  1.000000 C
C106    1.0    0.783167    0.716833    0.526821    Biso  1.000000 C
C107    1.0    0.216833    0.716833    0.526821    Biso  1.000000 C
C108    1.0    0.783167    0.283167    0.473179    Biso  1.000000 C
C109    1.0    0.783167    0.716833    0.473179    Biso  1.000000 C
C110    1.0    0.216833    0.283167    0.526821    Biso  1.000000 C
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C112    1.0    0.216833    0.716833    0.473179    Biso  1.000000 C
C113    1.0    0.473179    0.216833    0.283167    Biso  1.000000 C
C114    1.0    0.526821    0.783167    0.716833    Biso  1.000000 C
C115    1.0    0.526821    0.216833    0.716833    Biso  1.000000 C
C116    1.0    0.473179    0.783167    0.283167    Biso  1.000000 C
C117    1.0    0.473179    0.783167    0.716833    Biso  1.000000 C
C118    1.0    0.526821    0.216833    0.283167    Biso  1.000000 C
C119    1.0    0.526821    0.783167    0.283167    Biso  1.000000 C
C120    1.0    0.473179    0.216833    0.716833    Biso  1.000000 C
C121    1.0    0.473179    0.283167    0.783167    Biso  1.000000 C
C122    1.0    0.526821    0.716833    0.216833    Biso  1.000000 C
C123    1.0    0.526821    0.716833    0.783167    Biso  1.000000 C
C124    1.0    0.473179    0.283167    0.216833    Biso  1.000000 C
C125    1.0    0.473179    0.716833    0.216833    Biso  1.000000 C
C126    1.0    0.526821    0.283167    0.783167    Biso  1.000000 C
C127    1.0    0.526821    0.283167    0.216833    Biso  1.000000 C
C128    1.0    0.473179    0.716833    0.783167    Biso  1.000000 C
C129    1.0    0.283167    0.216833    0.526821    Biso  1.000000 C
C130    1.0    0.716833    0.783167    0.473179    Biso  1.000000 C
C131    1.0    0.716833    0.216833    0.473179    Biso  1.000000 C
C132    1.0    0.283167    0.783167    0.526821    Biso  1.000000 C
C133    1.0    0.716833    0.783167    0.526821    Biso  1.000000 C
C134    1.0    0.283167    0.216833    0.473179    Biso  1.000000 C
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C136    1.0    0.716833    0.216833    0.526821    Biso  1.000000 C
C137    1.0    0.216833    0.473179    0.716833    Biso  1.000000 C
C138    1.0    0.783167    0.526821    0.283167    Biso  1.000000 C
C139    1.0    0.216833    0.526821    0.283167    Biso  1.000000 C
C140    1.0    0.783167    0.473179    0.716833    Biso  1.000000 C
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C142    1.0    0.216833    0.526821    0.716833    Biso  1.000000 C
C143    1.0    0.783167    0.526821    0.716833    Biso  1.000000 C
C144    1.0    0.216833    0.473179    0.283167    Biso  1.000000 C
C145    1.0    0.283167    0.973179    0.716833    Biso  1.000000 C
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C147    1.0    0.716833    0.026821    0.716833    Biso  1.000000 C
C148    1.0    0.283167    0.973179    0.283167    Biso  1.000000 C
C149    1.0    0.716833    0.973179    0.283167    Biso  1.000000 C
C150    1.0    0.283167    0.026821    0.716833    Biso  1.000000 C
C151    1.0    0.283167    0.026821    0.283167    Biso  1.000000 C
C152    1.0    0.716833    0.973179    0.716833    Biso  1.000000 C
C153    1.0    0.216833    0.783167    0.973179    Biso  1.000000 C
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C155    1.0    0.216833    0.216833    0.026821    Biso  1.000000 C
C156    1.0    0.783167    0.783167    0.973179    Biso  1.000000 C
C157    1.0    0.783167    0.216833    0.973179    Biso  1.000000 C
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C160    1.0    0.216833    0.216833    0.973179    Biso  1.000000 C
C161    1.0    0.283167    0.716833    0.026821    Biso  1.000000 C
C162    1.0    0.716833    0.283167    0.973179    Biso  1.000000 C
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C166    1.0    0.283167    0.716833    0.973179    Biso  1.000000 C
C167    1.0    0.283167    0.283167    0.973179    Biso  1.000000 C
C168    1.0    0.716833    0.716833    0.026821    Biso  1.000000 C
C169    1.0    0.216833    0.973179    0.216833    Biso  1.000000 C
C170    1.0    0.783167    0.026821    0.783167    Biso  1.000000 C
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C172    1.0    0.783167    0.973179    0.216833    Biso  1.000000 C
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C186    1.0    0.026821    0.716833    0.716833    Biso  1.000000 C
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C188    1.0    0.973179    0.283167    0.716833    Biso  1.000000 C
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H12       1.0    0.808690    0.308690    0.451190    Biso  1.000000 H
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H40       1.0    0.691310    0.191310    0.548810    Biso  1.000000 H
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H44       1.0    0.808690    0.451190    0.691310    Biso  1.000000 H
H45       1.0    0.808690    0.451190    0.308690    Biso  1.000000 H
H46       1.0    0.191310    0.548810    0.691310    Biso  1.000000 H
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H48       1.0    0.191310    0.451190    0.308690    Biso  1.000000 H
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H52       1.0    0.308690    0.951190    0.308690    Biso  1.000000 H
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H56       1.0    0.691310    0.951190    0.691310    Biso  1.000000 H
H57       1.0    0.191310    0.808690    0.951190    Biso  1.000000 H
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H60       1.0    0.808690    0.808690    0.951190    Biso  1.000000 H
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H62       1.0    0.191310    0.808690    0.048810    Biso  1.000000 H
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H66       1.0    0.691310    0.308690    0.951190    Biso  1.000000 H
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H73       1.0    0.191310    0.951190    0.191310    Biso  1.000000 H
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