data_TiV2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.15
_cell_length_b   5.15
_cell_length_c   5.15
_cell_angle_alpha   145.79
_cell_angle_beta   131.41
_cell_angle_gamma   60.76
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiV2Ir
_chemical_formula_sum   'Ti1 V2 Ir1'
_cell_volume   56.99
_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  Ti1  1  0.0  0.0  0.0  1.0
  V  V2  1  0.0  0.12  0.2  1.0
  V  V3  1  0.51  0.0  0.24  1.0
  Ir  Ir0  1  0.0  0.0  0.44  1.0

data_TiV2Ir
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.03
_cell_length_b   4.24
_cell_length_c   5.15
_cell_angle_alpha   114.3
_cell_angle_beta   107.1
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiV2Ir
_chemical_formula_sum   'Ti1 V2 Ir1'
_cell_volume   56.99
_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
  V  V1  1  0.27  0.76  0.27  1.0
  V  V2  1  0.8  0.92  0.92  1.0
  Ir  Ir3  1  0.56  0.56  0.56  1.0

Ti V V Ir
Ti V V Ir 0 1 o o o 0 2 o o o 1 2 o o o 1 3 o o o 2 3 + o o 