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【答案】应助回帖
#### CIF created by Crystallographica 2 ####
data_BismuthDioxideCarbonate
_audit_creation_method 'Crystallographica 2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 3.867
_cell_length_b 3.867
_cell_length_c 13.686
_cell_volume 204.656
_cgraph_comments 'On the crystal structure of Bi2 O2 C O3 (bismutite) and Ca
Bi2 O2 (C O3)2 (beyerite)
'
_cgraph_title 'Bismuth Dioxide Carbonate'
_chemical_formula_sum 'Bi2 O2 C O3'
_symmetry_space_group_name_H-M 'I 4/m m m'
_symmetry_space_group_name_Hall '-I 4 2'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x+1/2, y+1/2, z+1/2'
'-x, -y, -z'
'-x+1/2, -y+1/2, -z+1/2'
'-y, x, z'
'-y+1/2, x+1/2, z+1/2'
'y, -x, -z'
'y+1/2, -x+1/2, -z+1/2'
'-x, -y, z'
'-x+1/2, -y+1/2, z+1/2'
'x, y, -z'
'x+1/2, y+1/2, -z+1/2'
'y, -x, z'
'y+1/2, -x+1/2, z+1/2'
'-y, x, -z'
'-y+1/2, x+1/2, -z+1/2'
'x, -y, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, y, z'
'-x+1/2, y+1/2, z+1/2'
'-x, y, -z'
'-x+1/2, y+1/2, -z+1/2'
'x, -y, z'
'x+1/2, -y+1/2, z+1/2'
'y, x, -z'
'y+1/2, x+1/2, -z+1/2'
'-y, -x, z'
'-y+1/2, -x+1/2, z+1/2'
'-y, -x, -z'
'-y+1/2, -x+1/2, -z+1/2'
'y, x, z'
'y+1/2, x+1/2, 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_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
Bi1 Bi3+ 0 0 0.16 0 Uiso 1
O1 O2- 0 0.5 0.25 0 Uiso 1
C1 C 0 0 0.5 0 Uiso 1
O2 O2- 0 0 0.591 0 Uiso 0.25
O3 O2- 0.114 0.114 0.579 0 Uiso 0.125
O4 O2- 0.197 0.197 0.546 0 Uiso 0.125
O5 O2- 0.228 0.228 0.5 0 Uiso 0.125
_eof
#### End of Crystallographic Information File #### |
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