data_BiPdBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.65
_cell_length_b   5.65
_cell_length_c   5.65
_cell_angle_alpha   131.85
_cell_angle_beta   131.85
_cell_angle_gamma   70.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BiPdBr2
_chemical_formula_sum   'Bi1 Pd1 Br2'
_cell_volume   98.14
_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  0.31  0.31  1.0
  Pd  Pd3  1  0.0  0.0  0.62  1.0
  Br  Br1  1  0.0  0.0  0.0  1.0
  Br  Br2  1  0.31  0.0  0.31  1.0

data_BiPdBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.61
_cell_length_b   4.61
_cell_length_c   5.65
_cell_angle_alpha   114.08
_cell_angle_beta   114.08
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BiPdBr2
_chemical_formula_sum   'Bi1 Pd1 Br2'
_cell_volume   98.14
_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  0.31  0.0  1.0
  Pd  Pd1  1  0.62  0.62  0.62  1.0
  Br  Br2  1  0.0  0.0  0.0  1.0
  Br  Br3  1  0.31  0.0  0.0  1.0

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