data_SnPt2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.3
_cell_length_b   5.3
_cell_length_c   5.3
_cell_angle_alpha   142.71
_cell_angle_beta   123.03
_cell_angle_gamma   70.08
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SnPt2Se
_chemical_formula_sum   'Sn1 Pt2 Se1'
_cell_volume   74.21
_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
  Sn  Sn3  1  0.0  0.0  0.34  1.0
  Pt  Pt0  1  0.69  0.0  0.17  1.0
  Pt  Pt1  1  0.0  0.53  0.17  1.0
  Se  Se2  1  0.0  0.0  0.0  1.0

data_SnPt2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.39
_cell_length_b   5.05
_cell_length_c   5.3
_cell_angle_alpha   118.48
_cell_angle_beta   108.65
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SnPt2Se
_chemical_formula_sum   'Sn1 Pt2 Se1'
_cell_volume   74.21
_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
  Sn  Sn0  1  0.0  0.34  0.34  1.0
  Pt  Pt1  1  0.0  0.17  0.48  1.0
  Pt  Pt2  1  0.47  0.64  0.64  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

Sn Pt Pt Se
Sn Pt Pt Se 0 1 - o o 0 2 o - o 0 3 o o o 2 3 o o o 