data_ScPtSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.14
_cell_length_b   4.14
_cell_length_c   5.96
_cell_angle_alpha   101.31
_cell_angle_beta   101.31
_cell_angle_gamma   55.72
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScPtSe2
_chemical_formula_sum   'Sc1 Pt1 Se2'
_cell_volume   82.16
_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
  Sc  Sc1  1  0.0  0.0  0.0  1.0
  Pt  Pt0  1  1.0  0.0  0.9  1.0
  Se  Se2  1  0.96  0.0  0.42  1.0
  Se  Se3  1  0.03  0.0  0.38  1.0

data_ScPtSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.87
_cell_length_b   4.14
_cell_length_c   5.96
_cell_angle_alpha   101.31
_cell_angle_beta   90.0
_cell_angle_gamma   117.86
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScPtSe2
_chemical_formula_sum   'Sc1 Pt1 Se2'
_cell_volume   82.16
_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
  Sc  Sc0  1  0.0  0.0  0.0  1.0
  Pt  Pt1  1  0.0  0.0  0.1  1.0
  Se  Se2  1  0.0  0.04  0.58  1.0
  Se  Se3  1  0.0  0.97  0.62  1.0

Sc Pt Se Se