data_WAuBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.1
_cell_length_b   5.1
_cell_length_c   3.13
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   104.52
_symmetry_Int_Tables_number   1
_chemical_formula_structural   WAuBr2
_chemical_formula_sum   'W1 Au1 Br2'
_cell_volume   78.67
_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
  W  W3  1  0.0  0.0  0.0  1.0
  Au  Au0  1  0.12  0.0  0.0  1.0
  Br  Br1  1  0.56  0.98  0.56  1.0
  Br  Br2  1  0.56  0.02  0.56  1.0

data_WAuBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.13
_cell_length_b   5.1
_cell_length_c   5.1
_cell_angle_alpha   104.52
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   WAuBr2
_chemical_formula_sum   'W1 Au1 Br2'
_cell_volume   78.67
_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
  W  W0  1  0.0  0.0  0.0  1.0
  Au  Au1  1  0.0  0.12  0.0  1.0
  Br  Br2  1  0.56  0.56  0.02  1.0
  Br  Br3  1  0.56  0.56  0.98  1.0

W Au Br Br