data_Zn2PdBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.83
_cell_length_b   4.83
_cell_length_c   3.23
_cell_angle_alpha   91.39
_cell_angle_beta   91.39
_cell_angle_gamma   110.08
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zn2PdBr
_chemical_formula_sum   'Zn2 Pd1 Br1'
_cell_volume   70.89
_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  Zn2  1  0.32  0.02  0.62  1.0
  Zn  Zn3  1  0.32  0.98  0.62  1.0
  Pd  Pd1  1  0.77  0.0  0.0  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_Zn2PdBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.23
_cell_length_b   4.83
_cell_length_c   4.83
_cell_angle_alpha   110.08
_cell_angle_beta   91.39
_cell_angle_gamma   91.39
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zn2PdBr
_chemical_formula_sum   'Zn2 Pd1 Br1'
_cell_volume   70.89
_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  0.62  0.32  0.02  1.0
  Zn  Zn1  1  0.62  0.32  0.98  1.0
  Pd  Pd2  1  0.0  0.77  0.0  1.0
  Br  Br3  1  0.0  0.0  0.0  1.0

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