data_ScTePt2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.33
_cell_length_b   5.33
_cell_length_c   5.33
_cell_angle_alpha   137.85
_cell_angle_beta   131.07
_cell_angle_gamma   66.53
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScTePt2
_chemical_formula_sum   'Sc1 Te1 Pt2'
_cell_volume   75.37
_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  0.58  1.0
  Te  Te3  1  0.0  0.21  0.42  1.0
  Pt  Pt0  1  0.0  0.0  0.79  1.0
  Pt  Pt1  1  0.92  0.0  0.03  1.0

data_ScTePt2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.83
_cell_length_b   4.41
_cell_length_c   5.33
_cell_angle_alpha   114.47
_cell_angle_beta   111.08
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScTePt2
_chemical_formula_sum   'Sc1 Te1 Pt2'
_cell_volume   75.37
_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  0.58  0.58  1.0
  Te  Te1  1  0.79  0.21  0.21  1.0
  Pt  Pt2  1  0.0  0.03  0.12  1.0
  Pt  Pt3  1  0.0  0.79  0.79  1.0

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