data_TiSb2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.12
_cell_length_b   6.12
_cell_length_c   6.12
_cell_angle_alpha   144.62
_cell_angle_beta   143.1
_cell_angle_gamma   52.05
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiSb2Ir
_chemical_formula_sum   'Ti1 Sb2 Ir1'
_cell_volume   79.09
_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  0.89  1.0
  Sb  Sb1  1  0.0  0.0  0.57  1.0
  Sb  Sb2  1  0.86  0.0  0.42  1.0
  Ir  Ir0  1  0.0  0.94  0.11  1.0

data_TiSb2Ir
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.72
_cell_length_b   3.87
_cell_length_c   6.12
_cell_angle_alpha   108.45
_cell_angle_beta   107.69
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiSb2Ir
_chemical_formula_sum   'Ti1 Sb2 Ir1'
_cell_volume   79.09
_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  Ti0  1  0.11  0.11  0.11  1.0
  Sb  Sb1  1  0.43  0.43  0.43  1.0
  Sb  Sb2  1  0.44  0.58  0.44  1.0
  Ir  Ir3  1  0.89  0.83  0.83  1.0

Ti Sb Sb Ir
Ti Sb Sb Ir 0 3 o - + 0 1 o o o 1 2 - o o 