data_BiAu2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.34
_cell_length_b   4.95
_cell_length_c   5.72
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BiAu2Br
_chemical_formula_sum   'Bi1 Au2 Br1'
_cell_volume   94.5
_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  Bi2  1  0.67  0.48  0.0  1.0
  Au  Au0  1  0.0  0.48  0.86  1.0
  Au  Au1  1  0.67  0.0  0.86  1.0
  Br  Br3  1  0.0  0.0  0.0  1.0

data_BiAu2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.34
_cell_length_b   4.95
_cell_length_c   5.72
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BiAu2Br
_chemical_formula_sum   'Bi1 Au2 Br1'
_cell_volume   94.5
_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  0.67  0.48  -0.0  1.0
  Au  Au1  1  0.0  0.48  0.86  1.0
  Au  Au2  1  0.67  0.0  0.86  1.0
  Br  Br3  1  0.0  0.0  0.0  1.0

Bi Au Au Br