data_TiSi2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.37
_cell_length_b   4.37
_cell_length_c   4.37
_cell_angle_alpha   123.13
_cell_angle_beta   123.13
_cell_angle_gamma   84.65
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiSi2Ir
_chemical_formula_sum   'Ti1 Si2 Ir1'
_cell_volume   55.92
_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
  Si  Si1  1  0.0  0.08  0.62  1.0
  Si  Si2  1  0.08  0.0  0.62  1.0
  Ir  Ir0  1  0.0  0.0  0.23  1.0

data_TiSi2Ir
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.88
_cell_length_b   5.88
_cell_length_c   4.37
_cell_angle_alpha   90.0
_cell_angle_beta   132.33
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TiSi2Ir
_chemical_formula_sum   'Ti2 Si4 Ir2'
_cell_volume   111.84
_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
  Si  Si1  4  0.43  0.04  0.47  1.0
  Ir  Ir2  2  0.27  0.5  0.77  1.0

Ti Si Si Ir
Ti Si Si Ir 0 3 o o o 1 2 o o o 