data_TaTi2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.34
_cell_length_b   5.34
_cell_length_c   5.34
_cell_angle_alpha   146.05
_cell_angle_beta   129.54
_cell_angle_gamma   62.22
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaTi2Ir
_chemical_formula_sum   'Ta1 Ti2 Ir1'
_cell_volume   64.96
_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
  Ta  Ta1  1  0.0  0.0  0.0  1.0
  Ti  Ti2  1  0.0  0.28  0.22  1.0
  Ti  Ti3  1  0.56  0.0  0.36  1.0
  Ir  Ir0  1  0.0  0.0  0.57  1.0

data_TaTi2Ir
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.12
_cell_length_b   4.55
_cell_length_c   5.34
_cell_angle_alpha   115.23
_cell_angle_beta   106.97
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaTi2Ir
_chemical_formula_sum   'Ta1 Ti2 Ir1'
_cell_volume   64.96
_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
  Ta  Ta0  1  0.0  0.0  0.0  1.0
  Ti  Ti1  1  0.0  0.36  0.8  1.0
  Ti  Ti2  1  0.72  0.94  0.94  1.0
  Ir  Ir3  1  0.0  0.57  0.57  1.0

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