木虫 (正式写手)
newbie
|
【答案】应助回帖
data_MIL-88A-open
_audit_creation_method RASPA-1.0
_audit_creation_date 2011-3-9
_audit_author_name 'Christian Serre'
_citation_author_name 'C. Serre, C. Mellot-Draznieks, S. Surble, N. Audebrand, Y. Filinchuk, and F. Ferey'
_citation_title 'Role of solvent-host interactions that lead to very large swelling of hybrid frameworks'
_citation_journal_abbrev 'Science'
_citation_journal_volume 315
_citation_journal_number 5820
_citation_page_first 1828
_citation_page_last 1831
_citation_year 2007
_cell_length_a 13.8711
_cell_length_b 13.8711
_cell_length_c 12.663
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 2110.03
_symmetry_cell_setting hexagonal
_symmetry_space_group_name_Hall 'P -6c -2c'
_symmetry_space_group_name_H-M 'P -6 2 c'
_symmetry_Int_Tables_number 190
loop_
_symmetry_equiv_pos_as_xyz
'x,y,z'
'-y,x-y,z'
'-x+y,-x,z'
'x,y,-z+1/2'
'-y,x-y,-z+1/2'
'-x+y,-x,-z+1/2'
'y,x,-z'
'x-y,-y,-z'
'-x,-x+y,-z'
'y,x,z+1/2'
'x-y,-y,z+1/2'
'-x,-x+y,z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_charge
Fe Fe 0.7484613 0.2515784 0.25 0
O1 O 0.6666667 0.3333333 0.25 0
O2 O 0.4940199 0.1493820 0.1439517 0
O3 O 0.6554259 0.1493876 0.14395 0
O4 O 0.8279393 0.1722253 0.25 0
C1 C 0.5548168 0.109572 0.1143 0
C2 C 0.5015053 0.00296 0.0528793 0
H1 H 0.4631055 -0.0737946 0.097748 0 |
|