data_Pt2BrCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.17
_cell_length_b   4.17
_cell_length_c   5.93
_cell_angle_alpha   102.77
_cell_angle_beta   102.77
_cell_angle_gamma   48.24
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pt2BrCl
_chemical_formula_sum   'Pt2 Br1 Cl1'
_cell_volume   74.65
_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
  Pt  Pt2  1  0.78  0.0  0.36  1.0
  Pt  Pt3  1  0.4  0.0  0.39  1.0
  Br  Br0  1  0.09  0.0  0.88  1.0
  Cl  Cl1  1  0.0  0.0  0.0  1.0

data_Pt2BrCl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.41
_cell_length_b   4.17
_cell_length_c   5.93
_cell_angle_alpha   102.77
_cell_angle_beta   90.0
_cell_angle_gamma   114.12
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pt2BrCl
_chemical_formula_sum   'Pt2 Br1 Cl1'
_cell_volume   74.65
_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
  Pt  Pt0  1  0.0  0.22  0.64  1.0
  Pt  Pt1  1  0.0  0.6  0.61  1.0
  Br  Br2  1  0.0  0.91  0.12  1.0
  Cl  Cl3  1  0.0  0.0  0.0  1.0

Pt Pt Br Cl
Pt Pt Br Cl 0 1 o o o 2 3 o o + 