data_Pt3Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.18
_cell_length_b   3.18
_cell_length_c   7.04
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pt3Br
_chemical_formula_sum   'Pt3 Br1'
_cell_volume   71.24
_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  Pt1  1  0.59  0.59  0.05  1.0
  Pt  Pt2  1  0.0  0.0  0.52  1.0
  Pt  Pt3  1  0.59  0.59  0.99  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_Pt3Br
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.5
_cell_length_b   4.5
_cell_length_c   7.04
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Pt3Br
_chemical_formula_sum   'Pt6 Br2'
_cell_volume   142.47
_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
  Pt  Pt0  2  0.0  0.0  0.52  1.0
  Pt  Pt1  2  0.09  0.5  0.05  1.0
  Pt  Pt2  2  0.09  0.5  0.99  1.0
  Br  Br3  2  0.0  0.0  0.0  1.0

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