data_TeIr2Pd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.42
_cell_length_b   4.42
_cell_length_c   3.48
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   101.56
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TeIr2Pd
_chemical_formula_sum   'Te1 Ir2 Pd1'
_cell_volume   66.57
_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
  Te  Te3  1  0.8  0.0  0.0  1.0
  Ir  Ir0  1  0.4  0.29  0.74  1.0
  Ir  Ir1  1  0.4  0.71  0.74  1.0
  Pd  Pd2  1  0.0  0.0  0.0  1.0

data_TeIr2Pd
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.48
_cell_length_b   4.42
_cell_length_c   4.42
_cell_angle_alpha   101.56
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TeIr2Pd
_chemical_formula_sum   'Te1 Ir2 Pd1'
_cell_volume   66.57
_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
  Te  Te0  1  0.0  0.8  0.0  1.0
  Pd  Pd1  1  0.0  0.0  0.0  1.0
  Ir  Ir2  1  0.74  0.4  0.29  1.0
  Ir  Ir3  1  0.74  0.4  0.71  1.0

Te Ir Ir Pd
Te Ir Ir Pd 0 3 + o o 0 2 o - - 1 3 o o + 1 2 o o o 