data_TiCoIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.75
_cell_length_b   3.73
_cell_length_c   5.37
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiCoIr2
_chemical_formula_sum   'Ti1 Co1 Ir2'
_cell_volume   55.18
_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  0.73  1.0
  Co  Co0  1  0.38  0.86  0.09  1.0
  Ir  Ir1  1  0.0  0.0  0.27  1.0
  Ir  Ir2  1  0.38  0.86  0.34  1.0

data_TiCoIr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.75
_cell_length_b   3.73
_cell_length_c   5.37
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiCoIr2
_chemical_formula_sum   'Ti1 Co1 Ir2'
_cell_volume   55.18
_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  0.73  1.0
  Co  Co1  1  0.38  0.86  0.09  1.0
  Ir  Ir2  1  0.0  0.0  0.27  1.0
  Ir  Ir3  1  0.38  0.86  0.34  1.0

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