data_NbV2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.13
_cell_length_b   5.13
_cell_length_c   5.13
_cell_angle_alpha   145.13
_cell_angle_beta   129.67
_cell_angle_gamma   62.7
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbV2Ir
_chemical_formula_sum   'Nb1 V2 Ir1'
_cell_volume   58.69
_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  0.6  1.0
  V  V2  1  0.54  0.0  0.05  1.0
  V  V3  1  0.0  0.0  0.13  1.0
  Ir  Ir0  1  0.54  0.0  0.35  1.0

data_NbV2Ir
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.07
_cell_length_b   4.36
_cell_length_c   5.13
_cell_angle_alpha   115.17
_cell_angle_beta   107.44
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbV2Ir
_chemical_formula_sum   'Nb1 V2 Ir1'
_cell_volume   58.69
_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  0.4  0.4  0.4  1.0
  V  V1  1  0.49  0.95  0.49  1.0
  V  V2  1  0.87  0.87  0.87  1.0
  Ir  Ir3  1  0.19  0.65  0.19  1.0

Nb V V Ir
Nb V V Ir 0 1 - o o 0 1 o o + 0 3 - o o 0 2 o o o 1 3 o o o 1 2 + o o 2 3 o o o 