# generated using pymatgen
data_Cu3Bi2S3Br2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   30.24706800
_cell_length_b   3.82011100
_cell_length_c   8.18351333
_cell_angle_alpha   88.19927406
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu3Bi2S3Br2
_chemical_formula_sum   'Cu12 Bi8 S12 Br8'
_cell_volume   945.11473687
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Cu  Cu0  1  0.28072200  0.50004100  0.70786700  1.0
  Cu  Cu1  1  0.71927800  0.49995900  0.29213300  1.0
  Cu  Cu2  1  0.78072200  0.49995900  0.79213300  1.0
  Cu  Cu3  1  0.21927800  0.50004100  0.20786700  1.0
  Cu  Cu4  1  0.39736500  0.00179000  0.44492700  1.0
  Cu  Cu5  1  0.60263500  0.99821000  0.55507300  1.0
  Cu  Cu6  1  0.89736500  0.99821000  0.05507300  1.0
  Cu  Cu7  1  0.10263500  0.00179000  0.94492700  1.0
  Cu  Cu8  1  0.22983100  0.00139500  0.90880600  1.0
  Cu  Cu9  1  0.77016900  0.99860500  0.09119400  1.0
  Cu  Cu10  1  0.72983100  0.99860500  0.59119400  1.0
  Cu  Cu11  1  0.27016900  0.00139500  0.40880600  1.0
  Bi  Bi12  1  0.34896700  0.50389800  0.05905800  1.0
  Bi  Bi13  1  0.65103300  0.49610200  0.94094200  1.0
  Bi  Bi14  1  0.84896700  0.49610200  0.44094200  1.0
  Bi  Bi15  1  0.15103300  0.50389800  0.55905800  1.0
  Bi  Bi16  1  0.49470900  0.40320000  0.72655200  1.0
  Bi  Bi17  1  0.99470900  0.59680000  0.77344800  1.0
  Bi  Bi18  1  0.50529100  0.59680000  0.27344800  1.0
  Bi  Bi19  1  0.00529100  0.40320000  0.22655200  1.0
  S  S20  1  0.26219300  0.49751600  0.98412700  1.0
  S  S21  1  0.73780700  0.50248400  0.01587300  1.0
  S  S22  1  0.76219300  0.50248400  0.51587300  1.0
  S  S23  1  0.23780700  0.49751600  0.48412700  1.0
  S  S24  1  0.43731700  0.50018400  0.47666000  1.0
  S  S25  1  0.56268300  0.49981600  0.52334000  1.0
  S  S26  1  0.93731700  0.49981600  0.02334000  1.0
  S  S27  1  0.06268300  0.50018400  0.97666000  1.0
  S  S28  1  0.33618400  0.99394000  0.28529600  1.0
  S  S29  1  0.66381600  0.00606000  0.71470400  1.0
  S  S30  1  0.83618400  0.00606000  0.21470400  1.0
  S  S31  1  0.16381600  0.99394000  0.78529600  1.0
  Br  Br32  1  0.43676200  0.99846100  0.02786500  1.0
  Br  Br33  1  0.56323800  0.00153900  0.97213500  1.0
  Br  Br34  1  0.93676200  0.00153900  0.47213500  1.0
  Br  Br35  1  0.06323800  0.99846100  0.52786500  1.0
  Br  Br36  1  0.34242000  0.00253500  0.72241800  1.0
  Br  Br37  1  0.65758000  0.99746500  0.27758200  1.0
  Br  Br38  1  0.84242000  0.99746500  0.77758200  1.0
  Br  Br39  1  0.15758000  0.00253500  0.22241800  1.0