data_Sb2PtBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.33
_cell_length_b   5.33
_cell_length_c   3.18
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sb2PtBr
_chemical_formula_sum   'Sb2 Pt1 Br1'
_cell_volume   90.12
_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
  Sb  Sb2  1  0.66  0.0  0.59  1.0
  Sb  Sb3  1  0.0  0.66  0.59  1.0
  Pt  Pt1  1  0.66  0.66  0.0  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_Sb2PtBr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.53
_cell_length_b   7.53
_cell_length_c   3.18
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Sb2PtBr
_chemical_formula_sum   'Sb4 Pt2 Br2'
_cell_volume   180.23
_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
  Sb  Sb0  4  0.33  0.33  0.59  1.0
  Pt  Pt1  2  0.16  0.5  0.0  1.0
  Br  Br2  2  0.0  0.0  0.0  1.0

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