data_TiNbIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.31
_cell_length_b   3.31
_cell_length_c   5.95
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiNbIr2
_chemical_formula_sum   'Ti1 Nb1 Ir2'
_cell_volume   64.97
_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
  Ti  Ti3  1  0.0  0.0  0.63  1.0
  Nb  Nb2  1  0.65  0.65  0.84  1.0
  Ir  Ir0  1  0.65  0.65  0.76  1.0
  Ir  Ir1  1  0.0  0.0  0.64  1.0

data_TiNbIr2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.67
_cell_length_b   4.67
_cell_length_c   5.95
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TiNbIr2
_chemical_formula_sum   'Ti2 Nb2 Ir4'
_cell_volume   129.93
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  Ti  Ti0  2  0.0  0.0  0.63  1.0
  Nb  Nb1  2  0.15  0.5  0.84  1.0
  Ir  Ir2  2  0.0  0.0  0.64  1.0
  Ir  Ir3  2  0.15  0.5  0.76  1.0

Ti Nb Ir Ir