data_SiPt2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.54
_cell_length_b   4.54
_cell_length_c   4.54
_cell_angle_alpha   122.01
_cell_angle_beta   122.01
_cell_angle_gamma   86.55
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SiPt2Se
_chemical_formula_sum   'Si1 Pt2 Se1'
_cell_volume   63.97
_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  0.0  1.0
  Pt  Pt0  1  0.2  0.0  0.65  1.0
  Pt  Pt1  1  0.0  0.2  0.65  1.0
  Se  Se2  1  0.0  0.0  0.3  1.0

data_SiPt2Se
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.22
_cell_length_b   6.22
_cell_length_c   4.54
_cell_angle_alpha   90.0
_cell_angle_beta   133.28
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   SiPt2Se
_chemical_formula_sum   'Si2 Pt4 Se2'
_cell_volume   127.94
_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  0.0  1.0
  Pt  Pt1  4  0.45  0.1  0.55  1.0
  Se  Se2  2  0.2  0.5  0.7  1.0

Si Pt Pt Se
Si Pt Pt Se 0 3 o o o 1 3 o o o 1 2 o o o 2 3 o o o 