data_Bi2PdBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.98
_cell_length_b   7.98
_cell_length_c   4.08
_cell_angle_alpha   102.73
_cell_angle_beta   102.73
_cell_angle_gamma   27.36
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Bi2PdBr
_chemical_formula_sum   'Bi2 Pd1 Br1'
_cell_volume   116.39
_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  0.1  0.0  0.4  1.0
  Bi  Bi1  1  0.34  0.0  0.94  1.0
  Pd  Pd3  1  0.88  0.0  0.77  1.0
  Br  Br2  1  0.56  0.0  0.86  1.0

data_Bi2PdBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.77
_cell_length_b   4.08
_cell_length_c   7.98
_cell_angle_alpha   102.73
_cell_angle_beta   103.68
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Bi2PdBr
_chemical_formula_sum   'Bi2 Pd1 Br1'
_cell_volume   116.39
_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  0.4  0.1  1.0
  Bi  Bi1  1  0.0  0.94  0.34  1.0
  Pd  Pd2  1  0.0  0.77  0.88  1.0
  Br  Br3  1  0.0  0.86  0.56  1.0

Bi Bi Pd Br
Bi Bi Pd Br 0 2 - o - 0 2 - o o 0 1 o o - 0 1 o o o 1 3 o o o 2 3 o o o 