data_ZnPt2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.27
_cell_length_b   5.27
_cell_length_c   5.27
_cell_angle_alpha   136.75
_cell_angle_beta   136.75
_cell_angle_gamma   62.82
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnPt2Br
_chemical_formula_sum   'Zn1 Pt2 Br1'
_cell_volume   67.97
_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
  Pt  Pt1  1  0.0  0.0  0.5  1.0
  Pt  Pt2  1  0.0  0.94  0.25  1.0
  Br  Br0  1  0.94  0.0  0.25  1.0

data_ZnPt2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.89
_cell_length_b   3.89
_cell_length_c   5.27
_cell_angle_alpha   111.62
_cell_angle_beta   111.62
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnPt2Br
_chemical_formula_sum   'Zn1 Pt2 Br1'
_cell_volume   67.97
_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
  Pt  Pt1  1  0.5  0.0  0.5  1.0
  Pt  Pt2  1  0.69  0.94  0.69  1.0
  Br  Br3  1  0.75  0.0  0.69  1.0

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