data_SrPt2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.37
_cell_length_b   5.37
_cell_length_c   5.37
_cell_angle_alpha   132.96
_cell_angle_beta   132.96
_cell_angle_gamma   68.72
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrPt2Se
_chemical_formula_sum   'Sr1 Pt2 Se1'
_cell_volume   81.35
_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
  Sr  Sr3  1  0.14  0.0  0.22  1.0
  Pt  Pt0  1  0.0  0.0  0.43  1.0
  Pt  Pt1  1  0.0  0.14  0.22  1.0
  Se  Se2  1  0.0  0.0  0.0  1.0

data_SrPt2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.28
_cell_length_b   4.28
_cell_length_c   5.37
_cell_angle_alpha   113.52
_cell_angle_beta   113.52
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrPt2Se
_chemical_formula_sum   'Sr1 Pt2 Se1'
_cell_volume   81.35
_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
  Sr  Sr0  1  0.22  0.07  0.07  1.0
  Pt  Pt1  1  0.07  0.22  0.07  1.0
  Pt  Pt2  1  0.43  0.43  0.43  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

Sr Pt Pt Se
Sr Pt Pt Se 0 3 o o o 0 2 o o o 0 1 o o o 1 2 o o o 2 3 o o o 