data_Sc2TePb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.28
_cell_length_b   5.91
_cell_length_c   4.12
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2TePb
_chemical_formula_sum   'Sc2 Te1 Pb1'
_cell_volume   104.13
_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  0.14  0.95  0.67  1.0
  Sc  Sc2  1  0.0  0.0  0.48  1.0
  Te  Te3  1  0.0  0.95  0.61  1.0
  Pb  Pb0  1  0.14  0.0  0.55  1.0

data_Sc2TePb
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.12
_cell_length_b   4.28
_cell_length_c   5.91
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2TePb
_chemical_formula_sum   'Sc2 Te1 Pb1'
_cell_volume   104.13
_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  0.48  0.0  0.0  1.0
  Sc  Sc1  1  0.67  0.14  0.95  1.0
  Te  Te2  1  0.61  -0.0  0.95  1.0
  Pb  Pb3  1  0.55  0.14  0.0  1.0

Sc Sc Te Pb
Sc Sc Te Pb 0 2 o o o 0 3 o + o 1 2 o - o 1 3 o o o 2 3 o + o 