data_ScTe2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.81
_cell_length_b   5.81
_cell_length_c   5.81
_cell_angle_alpha   138.78
_cell_angle_beta   138.78
_cell_angle_gamma   59.71
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScTe2Ir
_chemical_formula_sum   'Sc1 Te2 Ir1'
_cell_volume   84.52
_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  0.0  1.0
  Te  Te2  1  0.05  0.0  0.52  1.0
  Te  Te3  1  0.0  0.0  0.04  1.0
  Ir  Ir0  1  0.0  0.05  0.52  1.0

data_ScTe2Ir
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.09
_cell_length_b   4.09
_cell_length_c   5.81
_cell_angle_alpha   110.61
_cell_angle_beta   110.61
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScTe2Ir
_chemical_formula_sum   'Sc1 Te2 Ir1'
_cell_volume   84.52
_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  0.48  0.0  0.53  1.0
  Te  Te2  1  0.96  0.0  0.96  1.0
  Ir  Ir3  1  0.53  0.05  0.53  1.0

Sc Te Te Ir
Sc Te Te Ir 0 2 o o o 1 3 o o o 