data_ScTePt2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.59
_cell_length_b   4.59
_cell_length_c   3.67
_cell_angle_alpha   92.75
_cell_angle_beta   92.75
_cell_angle_gamma   102.5
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScTePt2
_chemical_formula_sum   'Sc1 Te1 Pt2'
_cell_volume   75.21
_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
  Sc  Sc2  1  0.0  0.0  0.0  1.0
  Te  Te3  1  0.87  0.0  0.0  1.0
  Pt  Pt0  1  0.3  0.21  0.83  1.0
  Pt  Pt1  1  0.3  0.79  0.83  1.0

data_ScTePt2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.67
_cell_length_b   4.59
_cell_length_c   4.59
_cell_angle_alpha   102.5
_cell_angle_beta   92.75
_cell_angle_gamma   92.75
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScTePt2
_chemical_formula_sum   'Sc1 Te1 Pt2'
_cell_volume   75.21
_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
  Sc  Sc0  1  0.0  0.0  0.0  1.0
  Te  Te1  1  0.0  0.87  0.0  1.0
  Pt  Pt2  1  0.83  0.3  0.21  1.0
  Pt  Pt3  1  0.83  0.3  0.79  1.0

Sc Te Pt Pt
Sc Te Pt Pt 0 1 - o o 0 2 o o - 0 3 o - - 2 3 o - o 