data_BiRu2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.59
_cell_length_b   5.59
_cell_length_c   5.59
_cell_angle_alpha   138.81
_cell_angle_beta   138.81
_cell_angle_gamma   59.66
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BiRu2Br
_chemical_formula_sum   'Bi1 Ru2 Br1'
_cell_volume   74.94
_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  0.0  0.97  0.42  1.0
  Ru  Ru2  1  0.97  0.0  0.42  1.0
  Ru  Ru3  1  0.0  0.0  0.85  1.0
  Br  Br1  1  0.0  0.0  0.0  1.0

data_BiRu2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.93
_cell_length_b   3.93
_cell_length_c   5.59
_cell_angle_alpha   110.59
_cell_angle_beta   110.59
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BiRu2Br
_chemical_formula_sum   'Bi1 Ru2 Br1'
_cell_volume   74.94
_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  0.54  0.97  0.54  1.0
  Ru  Ru1  1  0.15  0.0  0.15  1.0
  Ru  Ru2  1  0.58  0.0  0.54  1.0
  Br  Br3  1  0.0  0.0  0.0  1.0

Bi Ru Ru Br