data_ZnPtBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.86
_cell_length_b   6.86
_cell_length_c   6.86
_cell_angle_alpha   33.32
_cell_angle_beta   33.32
_cell_angle_gamma   33.32
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnPtBr2
_chemical_formula_sum   'Zn1 Pt1 Br2'
_cell_volume   86.71
_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  Pt2  1  0.0  0.0  0.71  1.0
  Br  Br0  1  0.0  0.0  0.63  1.0
  Br  Br1  1  0.0  0.0  0.79  1.0

data_ZnPtBr2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.81
_cell_length_b   3.93
_cell_length_c   6.86
_cell_angle_alpha   90.0
_cell_angle_beta   109.33
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ZnPtBr2
_chemical_formula_sum   'Zn2 Pt2 Br4'
_cell_volume   173.43
_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
  Zn  Zn0  2  0.0  0.0  0.0  1.0
  Pt  Pt1  2  -0.0  0.0  0.29  1.0
  Br  Br2  2  -0.0  0.0  0.21  1.0
  Br  Br3  2  -0.0  0.0  0.37  1.0

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