data_NbV2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.1
_cell_length_b   5.1
_cell_length_c   5.1
_cell_angle_alpha   144.02
_cell_angle_beta   129.31
_cell_angle_gamma   63.72
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbV2Ir
_chemical_formula_sum   'Nb1 V2 Ir1'
_cell_volume   59.46
_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
  V  V2  1  0.57  0.0  0.16  1.0
  V  V3  1  0.0  0.18  0.17  1.0
  Ir  Ir0  1  0.0  0.0  0.33  1.0

data_NbV2Ir
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.15
_cell_length_b   4.36
_cell_length_c   5.1
_cell_angle_alpha   115.34
_cell_angle_beta   107.99
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbV2Ir
_chemical_formula_sum   'Nb1 V2 Ir1'
_cell_volume   59.46
_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
  V  V1  1  0.0  0.16  0.58  1.0
  V  V2  1  0.82  0.99  0.99  1.0
  Ir  Ir3  1  0.0  0.33  0.33  1.0

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