# CIF file
data_findsym-output
_audit_creation_method FINDSYM

_chemical_name_mineral 'CuBi2O4'
_chemical_formula_sum 'Bi2 Cu O4'

loop_
_publ_author_name
 'J.-C. Boivin'
 'J. Trehoux'
 'D. Thomas'
_journal_name_full_name
;
 Bulletin of Research Laboratory of Precision Machinery and Electronics
;
_journal_volume 99
_journal_year 1976
_journal_page_first 193
_journal_page_last 196
_publ_Section_title
;
 {\\'E}tude structurale de CuBi$_{2}$O$_{4}$
;

# Found in Pearson's Crystal Data - Crystal Structure Database for Inorganic Compounds, 2013

_aflow_title 'CuBi$_{2}$O$_{4}$ Structure'
_aflow_proto 'A2BC4_tP28_130_f_c_g'
_aflow_params 'a,c/a,z_{1},x_{2},x_{3},y_{3},z_{3}'
_aflow_params_values '8.5103337343,0.683196239716,0.58,0.5815,0.045,0.136,0.597'
_aflow_Strukturbericht 'None'
_aflow_Pearson 'tP28'

_cell_length_a    8.5103337343
_cell_length_b    8.5103337343
_cell_length_c    5.8142280060
_cell_angle_alpha 90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma 90.0000000000
 
_symmetry_space_group_name_H-M "P 4/n 21/c 2/c (origin choice 2)"
_symmetry_Int_Tables_number 130
 
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 x+1/2,-y,-z+1/2
3 -x,y+1/2,-z+1/2
4 -x+1/2,-y+1/2,z
5 -y,-x,-z+1/2
6 -y+1/2,x,z
7 y,-x+1/2,z
8 y+1/2,x+1/2,-z+1/2
9 -x,-y,-z
10 -x+1/2,y,z+1/2
11 x,-y+1/2,z+1/2
12 x+1/2,y+1/2,-z
13 y,x,z+1/2
14 y+1/2,-x,-z
15 -y,x+1/2,-z
16 -y+1/2,-x+1/2,z+1/2
 
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1 Cu   4 c 0.25000 0.25000 0.58000 1.00000
Bi1 Bi   8 f 0.58150 0.41850 0.25000 1.00000
O1  O   16 g 0.04500 0.13600 0.59700 1.00000
