data_NbTe2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.66
_cell_length_b   5.66
_cell_length_c   5.66
_cell_angle_alpha   138.06
_cell_angle_beta   138.06
_cell_angle_gamma   60.82
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbTe2Ir
_chemical_formula_sum   'Nb1 Te2 Ir1'
_cell_volume   79.98
_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  Nb1  1  0.0  0.0  0.0  1.0
  Te  Te2  1  0.02  0.0  0.44  1.0
  Te  Te3  1  0.0  0.0  0.88  1.0
  Ir  Ir0  1  0.0  0.02  0.44  1.0

data_NbTe2Ir
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.05
_cell_length_b   4.05
_cell_length_c   5.66
_cell_angle_alpha   110.97
_cell_angle_beta   110.97
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbTe2Ir
_chemical_formula_sum   'Nb1 Te2 Ir1'
_cell_volume   79.98
_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  0.12  0.0  0.12  1.0
  Te  Te2  1  0.56  0.0  0.59  1.0
  Ir  Ir3  1  0.59  0.02  0.59  1.0

Nb Te Te Ir