data_NiTeIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.57
_cell_length_b   4.57
_cell_length_c   4.96
_cell_angle_alpha   100.69
_cell_angle_beta   100.69
_cell_angle_gamma   39.01
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiTeIr2
_chemical_formula_sum   'Ni1 Te1 Ir2'
_cell_volume   63.89
_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
  Ni  Ni2  1  0.83  0.0  0.55  1.0
  Te  Te3  1  0.19  0.0  0.33  1.0
  Ir  Ir0  1  0.65  0.0  0.74  1.0
  Ir  Ir1  1  0.43  0.0  0.54  1.0

data_NiTeIr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.05
_cell_length_b   4.57
_cell_length_c   4.96
_cell_angle_alpha   100.69
_cell_angle_beta   90.0
_cell_angle_gamma   109.51
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiTeIr2
_chemical_formula_sum   'Ni1 Te1 Ir2'
_cell_volume   63.89
_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
  Ni  Ni0  1  0.0  0.17  0.45  1.0
  Te  Te1  1  0.0  0.81  0.67  1.0
  Ir  Ir2  1  0.0  0.35  0.26  1.0
  Ir  Ir3  1  0.0  0.57  0.46  1.0

Ni Te Ir Ir
Ni Te Ir Ir 0 2 o o o 1 3 o o o 2 3 o o o 