data_TiCo2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.54
_cell_length_b   4.54
_cell_length_c   4.48
_cell_angle_alpha   100.89
_cell_angle_beta   100.89
_cell_angle_gamma   35.22
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiCo2Ir
_chemical_formula_sum   'Ti1 Co2 Ir1'
_cell_volume   52.04
_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  0.51  0.0  0.35  1.0
  Co  Co0  1  0.02  0.0  0.05  1.0
  Co  Co1  1  0.25  0.0  0.06  1.0
  Ir  Ir2  1  0.86  0.0  0.12  1.0

data_TiCo2Ir
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.74
_cell_length_b   4.48
_cell_length_c   4.54
_cell_angle_alpha   100.89
_cell_angle_beta   107.61
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiCo2Ir
_chemical_formula_sum   'Ti1 Co2 Ir1'
_cell_volume   52.04
_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  0.35  0.51  1.0
  Co  Co1  1  0.0  0.05  0.02  1.0
  Co  Co2  1  0.0  0.06  0.25  1.0
  Ir  Ir3  1  0.0  0.12  0.86  1.0

Ti Co Co Ir