data_Nb2AsIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.25
_cell_length_b   5.25
_cell_length_c   5.25
_cell_angle_alpha   137.29
_cell_angle_beta   137.29
_cell_angle_gamma   62.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2AsIr
_chemical_formula_sum   'Nb2 As1 Ir1'
_cell_volume   65.89
_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
  Nb  Nb2  1  0.0  0.0  0.5  1.0
  Nb  Nb3  1  0.0  0.91  0.25  1.0
  As  As0  1  0.0  0.0  0.0  1.0
  Ir  Ir1  1  0.91  0.0  0.25  1.0

data_Nb2AsIr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.83
_cell_length_b   3.83
_cell_length_c   5.25
_cell_angle_alpha   111.36
_cell_angle_beta   111.36
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2AsIr
_chemical_formula_sum   'Nb2 As1 Ir1'
_cell_volume   65.89
_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
  Nb  Nb0  1  0.34  0.25  0.34  1.0
  Nb  Nb1  1  0.5  0.5  0.5  1.0
  As  As2  1  0.0  0.0  0.0  1.0
  Ir  Ir3  1  0.25  0.34  0.34  1.0

Nb Nb As Ir