data_TiIr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.13
_cell_length_b   5.13
_cell_length_c   5.13
_cell_angle_alpha   116.93
_cell_angle_beta   116.93
_cell_angle_gamma   116.93
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiIr3
_chemical_formula_sum   'Ti1 Ir3'
_cell_volume   60.17
_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  0.0  1.0
  Ir  Ir0  1  0.19  0.74  0.91  1.0
  Ir  Ir1  1  0.0  0.52  0.91  1.0
  Ir  Ir2  1  0.81  0.74  0.91  1.0

data_TiIr3
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.73
_cell_length_b   5.13
_cell_length_c   5.13
_cell_angle_alpha   116.93
_cell_angle_beta   100.21
_cell_angle_gamma   100.21
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiIr3
_chemical_formula_sum   'Ti1 Ir3'
_cell_volume   60.17
_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  0.0  0.0  0.0  1.0
  Ir  Ir1  1  0.91  0.09  0.17  1.0
  Ir  Ir2  1  0.91  0.72  0.17  1.0
  Ir  Ir3  1  0.91  0.91  0.39  1.0

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