data_Bi2AuBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.55
_cell_length_b   5.96
_cell_length_c   5.33
_cell_angle_alpha   90.0
_cell_angle_beta   98.3
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Bi2AuBr
_chemical_formula_sum   'Bi2 Au1 Br1'
_cell_volume   111.68
_cell_formula_units_Z   1
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
  Bi  Bi1  1  0.99  0.0  0.06  1.0
  Bi  Bi2  1  0.0  0.98  0.04  1.0
  Au  Au0  1  0.69  0.98  0.19  1.0
  Br  Br3  1  0.49  0.0  0.62  1.0

data_Bi2AuBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.55
_cell_length_b   5.33
_cell_length_c   5.96
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   98.3
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Bi2AuBr
_chemical_formula_sum   'Bi2 Au1 Br1'
_cell_volume   111.68
_cell_formula_units_Z   1
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
  Bi  Bi0  1  0.01  0.94  0.0  1.0
  Bi  Bi1  1  1.0  0.96  0.02  1.0
  Au  Au2  1  0.31  0.81  0.02  1.0
  Br  Br3  1  0.51  0.38  0.0  1.0

Bi Bi Au Br