data_SiPtBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.19
_cell_length_b   3.19
_cell_length_c   9.29
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SiPtBr2
_chemical_formula_sum   'Si1 Pt1 Br2'
_cell_volume   94.73
_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
  Si  Si3  1  0.0  0.0  0.18  1.0
  Pt  Pt2  1  0.6  0.6  0.2  1.0
  Br  Br0  1  0.6  0.6  0.88  1.0
  Br  Br1  1  0.0  0.0  0.96  1.0

data_SiPtBr2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.52
_cell_length_b   4.52
_cell_length_c   9.29
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   SiPtBr2
_chemical_formula_sum   'Si2 Pt2 Br4'
_cell_volume   189.45
_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
  Si  Si0  2  0.0  0.0  0.18  1.0
  Pt  Pt1  2  0.1  0.5  0.2  1.0
  Br  Br2  2  0.0  0.0  0.96  1.0
  Br  Br3  2  0.1  0.5  0.88  1.0

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