data_TiIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.76
_cell_length_b   7.49
_cell_length_c   4.32
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiIr2
_chemical_formula_sum   'Ti2 Ir4'
_cell_volume   89.37
_cell_formula_units_Z   2
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  Ti4  1  0.0  0.0  0.0  1.0
  Ti  Ti5  1  0.38  0.74  0.16  1.0
  Ir  Ir0  1  0.62  0.51  0.0  1.0
  Ir  Ir1  1  0.76  0.25  0.16  1.0
  Ir  Ir2  1  0.0  0.24  0.16  1.0
  Ir  Ir3  1  0.14  0.98  0.0  1.0

data_TiIr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.76
_cell_length_b   4.32
_cell_length_c   7.49
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiIr2
_chemical_formula_sum   'Ti2 Ir4'
_cell_volume   89.37
_cell_formula_units_Z   2
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  0.0  0.0  0.0  1.0
  Ti  Ti1  1  0.62  0.84  0.26  1.0
  Ir  Ir2  1  0.24  0.84  0.75  1.0
  Ir  Ir3  1  0.38  0.0  0.49  1.0
  Ir  Ir4  1  0.86  -0.0  0.02  1.0
  Ir  Ir5  1  1.0  0.84  0.76  1.0

Ti Ti Ir Ir Ir Ir
Ti Ti Ir Ir Ir Ir 0 5 o - o 0 1 o - o 1 5 o o o 1 2 o o o 2 4 + o o 2 3 o o o 3 4 + o o 