data_Sc2TePt
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.16
_cell_length_b   7.16
_cell_length_c   7.16
_cell_angle_alpha   32.26
_cell_angle_beta   32.26
_cell_angle_gamma   32.26
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2TePt
_chemical_formula_sum   'Sc2 Te1 Pt1'
_cell_volume   92.85
_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  0.52  1.0
  Sc  Sc2  1  0.0  0.0  0.82  1.0
  Te  Te3  1  0.0  0.0  0.0  1.0
  Pt  Pt0  1  0.0  0.0  0.17  1.0

data_Sc2TePt
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.89
_cell_length_b   3.98
_cell_length_c   7.16
_cell_angle_alpha   90.0
_cell_angle_beta   108.71
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Sc2TePt
_chemical_formula_sum   'Sc4 Te2 Pt2'
_cell_volume   185.69
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.18  1.0
  Sc  Sc1  2  0.0  0.0  0.48  1.0
  Te  Te2  2  0.0  0.0  0.0  1.0
  Pt  Pt3  2  0.0  0.0  0.83  1.0

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