# CIF file
data_findsym-output
_audit_creation_method FINDSYM

_chemical_name_mineral 'CuBrSe3'
_chemical_formula_sum 'Br Cu Se3'

loop_
_publ_author_name
 'T. Sakuma'
 'T. Kaneko'
 'T. Kurita'
 'H. Takahashi'
_journal_name_full_name
;
 Journal of the Physical Society of Japan
;
_journal_volume 60
_journal_year 1991
_journal_page_first 1608
_journal_page_last 1611
_publ_Section_title
;
 Crystal structure of CuBrSe$_{3}$
;

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

_aflow_title 'CuBrSe$_{3}$ Structure'
_aflow_proto 'ABC3_oP20_30_2a_c_3c'
_aflow_params 'a,b/a,c/a,z_{1},z_{2},x_{3},y_{3},z_{3},x_{4},y_{4},z_{4},x_{5},y_{5},z_{5},x_{6},y_{6},z_{6}'
_aflow_params_values '4.480982758,1.71211783083,3.19772372237,0.8543,0.5,0.3011,0.721,0.4096,0.3607,0.7305,0.1733,0.5847,0.8629,0.0496,0.6302,0.8523,0.2991'
_aflow_Strukturbericht 'None'
_aflow_Pearson 'oP20'

_cell_length_a    4.4809827580
_cell_length_b    7.6719704796
_cell_length_c    14.3289448648
_cell_angle_alpha 90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma 90.0000000000
 
_symmetry_space_group_name_H-M "P n c 2"
_symmetry_Int_Tables_number 30
 
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,z
3 -x,y+1/2,z+1/2
4 x,-y+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
Br1 Br   2 a 0.00000 0.00000 0.85430 1.00000
Br2 Br   2 a 0.00000 0.00000 0.50000 1.00000
Cu1 Cu   4 c 0.30110 0.72100 0.40960 1.00000
Se1 Se   4 c 0.36070 0.73050 0.17330 1.00000
Se2 Se   4 c 0.58470 0.86290 0.04960 1.00000
Se3 Se   4 c 0.63020 0.85230 0.29910 1.00000
