data_NbSi2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.58
_cell_length_b   5.58
_cell_length_c   5.58
_cell_angle_alpha   144.09
_cell_angle_beta   143.13
_cell_angle_gamma   52.42
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbSi2Ir
_chemical_formula_sum   'Nb1 Si2 Ir1'
_cell_volume   60.89
_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  Nb1  1  0.0  0.0  0.2  1.0
  Si  Si2  1  0.72  0.0  0.22  1.0
  Si  Si3  1  0.0  0.0  0.92  1.0
  Ir  Ir0  1  0.72  0.0  0.68  1.0

data_NbSi2Ir
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.44
_cell_length_b   3.53
_cell_length_c   5.58
_cell_angle_alpha   108.44
_cell_angle_beta   107.95
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbSi2Ir
_chemical_formula_sum   'Nb1 Si2 Ir1'
_cell_volume   60.89
_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  0.0  0.2  0.2  1.0
  Si  Si1  1  0.0  0.22  0.5  1.0
  Si  Si2  1  0.0  0.92  0.92  1.0
  Ir  Ir3  1  0.0  0.68  0.96  1.0

Nb Si Si Ir