data_NbTeIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.99
_cell_length_b   4.99
_cell_length_c   4.83
_cell_angle_alpha   96.63
_cell_angle_beta   96.63
_cell_angle_gamma   35.55
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbTeIr2
_chemical_formula_sum   'Nb1 Te1 Ir2'
_cell_volume   69.39
_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
  Nb  Nb2  1  0.0  0.0  0.0  1.0
  Te  Te3  1  0.46  0.0  0.39  1.0
  Ir  Ir0  1  0.04  0.0  0.7  1.0
  Ir  Ir1  1  0.88  0.0  0.09  1.0

data_NbTeIr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.05
_cell_length_b   4.83
_cell_length_c   4.99
_cell_angle_alpha   96.63
_cell_angle_beta   107.78
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbTeIr2
_chemical_formula_sum   'Nb1 Te1 Ir2'
_cell_volume   69.39
_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
  Nb  Nb0  1  0.0  0.0  0.0  1.0
  Te  Te1  1  0.0  0.39  0.46  1.0
  Ir  Ir2  1  0.0  0.09  0.88  1.0
  Ir  Ir3  1  0.0  0.7  0.04  1.0

Nb Te Ir Ir