data_TiCoIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.61
_cell_length_b   4.61
_cell_length_c   4.69
_cell_angle_alpha   100.21
_cell_angle_beta   100.21
_cell_angle_gamma   35.12
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiCoIr2
_chemical_formula_sum   'Ti1 Co1 Ir2'
_cell_volume   56.21
_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  0.0  1.0
  Co  Co0  1  0.96  0.0  0.3  1.0
  Ir  Ir1  1  0.37  0.0  0.2  1.0
  Ir  Ir2  1  0.54  0.0  0.41  1.0

data_TiCoIr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.78
_cell_length_b   4.61
_cell_length_c   4.69
_cell_angle_alpha   100.21
_cell_angle_beta   90.0
_cell_angle_gamma   107.56
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiCoIr2
_chemical_formula_sum   'Ti1 Co1 Ir2'
_cell_volume   56.21
_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
  Co  Co1  1  0.0  0.04  0.7  1.0
  Ir  Ir2  1  0.0  0.46  0.59  1.0
  Ir  Ir3  1  0.0  0.63  0.8  1.0

Ti Co Ir Ir