data_ZnPdBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.47
_cell_length_b   5.47
_cell_length_c   5.47
_cell_angle_alpha   141.81
_cell_angle_beta   104.03
_cell_angle_gamma   88.37
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnPdBr2
_chemical_formula_sum   'Zn1 Pd1 Br2'
_cell_volume   94.46
_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
  Zn  Zn3  1  0.0  0.0  0.0  1.0
  Pd  Pd2  1  0.0  0.0  0.92  1.0
  Br  Br0  1  0.79  0.0  0.87  1.0
  Br  Br1  1  0.0  0.37  0.05  1.0

data_ZnPdBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.58
_cell_length_b   5.47
_cell_length_c   5.47
_cell_angle_alpha   75.97
_cell_angle_beta   70.9
_cell_angle_gamma   70.9
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnPdBr2
_chemical_formula_sum   'Zn1 Pd1 Br2'
_cell_volume   94.46
_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
  Zn  Zn0  1  0.0  0.0  0.0  1.0
  Pd  Pd1  1  0.0  0.0  0.92  1.0
  Br  Br2  1  0.0  0.21  0.87  1.0
  Br  Br3  1  0.37  -0.0  0.68  1.0

Zn Pd Br Br
Zn Pd Br Br 0 1 o o - 0 2 - o - 0 3 o o o 1 2 - o o 1 3 o o + 2 3 + o + 