data_ScTePd2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.18
_cell_length_b   5.18
_cell_length_c   5.18
_cell_angle_alpha   134.31
_cell_angle_beta   129.29
_cell_angle_gamma   70.62
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScTePd2
_chemical_formula_sum   'Sc1 Te1 Pd2'
_cell_volume   75.24
_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  0.31  1.0
  Te  Te3  1  0.0  0.22  0.21  1.0
  Pd  Pd0  1  0.0  0.0  0.32  1.0
  Pd  Pd1  1  0.01  0.0  0.06  1.0

data_ScTePd2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.02
_cell_length_b   4.43
_cell_length_c   5.18
_cell_angle_alpha   115.35
_cell_angle_beta   112.84
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScTePd2
_chemical_formula_sum   'Sc1 Te1 Pd2'
_cell_volume   75.24
_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  0.31  0.31  1.0
  Te  Te1  1  0.78  1.0  1.0  1.0
  Pd  Pd2  1  0.0  0.06  0.05  1.0
  Pd  Pd3  1  0.0  0.32  0.32  1.0

Sc Te Pd Pd
Sc Te Pd Pd 0 2 o o o 1 3 o o o 