data_NiPdBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.14
_cell_length_b   5.14
_cell_length_c   3.6
_cell_angle_alpha   110.12
_cell_angle_beta   110.12
_cell_angle_gamma   93.19
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiPdBr2
_chemical_formula_sum   'Ni1 Pd1 Br2'
_cell_volume   82.11
_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  Ni2  1  0.0  0.0  0.0  1.0
  Pd  Pd3  1  0.53  0.0  0.0  1.0
  Br  Br0  1  0.77  0.13  0.0  1.0
  Br  Br1  1  0.77  0.87  0.0  1.0

data_NiPdBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.6
_cell_length_b   5.14
_cell_length_c   5.14
_cell_angle_alpha   93.19
_cell_angle_beta   110.12
_cell_angle_gamma   110.12
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiPdBr2
_chemical_formula_sum   'Ni1 Pd1 Br2'
_cell_volume   82.11
_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  Ni0  1  0.0  0.0  0.0  1.0
  Pd  Pd1  1  0.0  0.53  0.0  1.0
  Br  Br2  1  -0.0  0.77  0.87  1.0
  Br  Br3  1  0.0  0.77  0.13  1.0

Ni Pd Br Br