data_Nb2IrOs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.88
_cell_length_b   4.88
_cell_length_c   4.94
_cell_angle_alpha   99.63
_cell_angle_beta   99.63
_cell_angle_gamma   33.7
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2IrOs
_chemical_formula_sum   'Nb2 Ir1 Os1'
_cell_volume   64.3
_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  0.8  0.0  0.22  1.0
  Nb  Nb2  1  0.68  0.0  0.65  1.0
  Ir  Ir0  1  0.24  0.0  0.43  1.0
  Os  Os3  1  0.0  0.0  0.0  1.0

data_Nb2IrOs
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.83
_cell_length_b   4.88
_cell_length_c   4.94
_cell_angle_alpha   99.63
_cell_angle_beta   90.0
_cell_angle_gamma   106.85
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2IrOs
_chemical_formula_sum   'Nb2 Ir1 Os1'
_cell_volume   64.3
_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  0.2  0.78  1.0
  Nb  Nb1  1  0.0  0.32  0.35  1.0
  Os  Os2  1  0.0  0.0  0.0  1.0
  Ir  Ir3  1  0.0  0.76  0.57  1.0

Nb Nb Ir Os