data_TiCr2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.69
_cell_length_b   4.1
_cell_length_c   4.99
_cell_angle_alpha   90.0
_cell_angle_beta   100.43
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiCr2Ir
_chemical_formula_sum   'Ti1 Cr2 Ir1'
_cell_volume   54.15
_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  0.94  0.0  0.7  1.0
  Cr  Cr0  1  0.62  0.05  0.08  1.0
  Cr  Cr1  1  0.91  0.0  0.12  1.0
  Ir  Ir2  1  0.9  0.05  0.45  1.0

data_TiCr2Ir
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.69
_cell_length_b   4.1
_cell_length_c   4.99
_cell_angle_alpha   90.0
_cell_angle_beta   100.43
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiCr2Ir
_chemical_formula_sum   'Ti1 Cr2 Ir1'
_cell_volume   54.15
_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  0.94  0.0  0.7  1.0
  Cr  Cr1  1  0.62  0.05  0.08  1.0
  Cr  Cr2  1  0.91  0.0  0.12  1.0
  Ir  Ir3  1  0.9  0.05  0.45  1.0

Ti Cr Cr Ir