data_NiPdBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.01
_cell_length_b   5.73
_cell_length_c   3.19
_cell_angle_alpha   78.96
_cell_angle_beta   69.57
_cell_angle_gamma   31.46
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiPdBr
_chemical_formula_sum   'Ni1 Pd1 Br1'
_cell_volume   52.5
_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
  Ni  Ni1  1  0.87  0.59  0.2  1.0
  Pd  Pd2  1  0.87  0.59  0.43  1.0
  Br  Br0  1  0.87  0.59  0.22  1.0

data_NiPdBr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.74
_cell_length_b   10.84
_cell_length_c   3.19
_cell_angle_alpha   90.0
_cell_angle_beta   125.89
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   NiPdBr
_chemical_formula_sum   'Ni2 Pd2 Br2'
_cell_volume   104.99
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  Ni  Ni0  2  0.09  0.5  0.93  1.0
  Pd  Pd1  2  0.09  0.5  0.7  1.0
  Br  Br2  2  0.09  0.5  0.91  1.0

Ni Pd Br
Ni Pd Br 0 2 o o o 0 1 o o o 1 2 o o o 