data_Nb2SiIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.2
_cell_length_b   5.2
_cell_length_c   5.2
_cell_angle_alpha   141.86
_cell_angle_beta   132.3
_cell_angle_gamma   62.64
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2SiIr
_chemical_formula_sum   'Nb2 Si1 Ir1'
_cell_volume   63.65
_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  0.83  1.0
  Nb  Nb2  1  0.7  0.0  0.24  1.0
  Si  Si3  1  0.0  0.0  0.59  1.0
  Ir  Ir0  1  0.0  0.1  0.13  1.0

data_Nb2SiIr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.4
_cell_length_b   4.21
_cell_length_c   5.2
_cell_angle_alpha   113.85
_cell_angle_beta   109.07
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2SiIr
_chemical_formula_sum   'Nb2 Si1 Ir1'
_cell_volume   63.65
_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  0.24  0.53  1.0
  Nb  Nb1  1  0.0  0.83  0.83  1.0
  Si  Si2  1  0.0  0.59  0.59  1.0
  Ir  Ir3  1  0.9  0.02  0.02  1.0

Nb Nb Si Ir