data_TiCo2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.55
_cell_length_b   8.55
_cell_length_c   8.55
_cell_angle_alpha   18.15
_cell_angle_beta   18.15
_cell_angle_gamma   18.15
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiCo2Ir
_chemical_formula_sum   'Ti1 Co2 Ir1'
_cell_volume   52.94
_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  0.0  0.0  0.9  1.0
  Co  Co1  1  0.0  0.0  0.31  1.0
  Ir  Ir2  1  0.0  0.0  0.61  1.0

data_TiCo2Ir
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.67
_cell_length_b   2.7
_cell_length_c   8.55
_cell_angle_alpha   90.0
_cell_angle_beta   100.49
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TiCo2Ir
_chemical_formula_sum   'Ti2 Co4 Ir2'
_cell_volume   105.89
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.0  1.0
  Co  Co1  2  0.0  0.0  0.69  1.0
  Co  Co2  2  0.0  0.0  0.1  1.0
  Ir  Ir3  2  0.0  0.0  0.39  1.0

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