data_TiGe2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.27
_cell_length_b   5.27
_cell_length_c   5.27
_cell_angle_alpha   148.16
_cell_angle_beta   122.38
_cell_angle_gamma   67.35
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiGe2Ir
_chemical_formula_sum   'Ti1 Ge2 Ir1'
_cell_volume   64.46
_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
  Ge  Ge0  1  0.0  0.54  0.08  1.0
  Ge  Ge1  1  0.45  0.0  0.3  1.0
  Ir  Ir2  1  0.0  0.0  0.39  1.0

data_TiGe2Ir
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.89
_cell_length_b   5.08
_cell_length_c   5.27
_cell_angle_alpha   118.81
_cell_angle_beta   105.92
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiGe2Ir
_chemical_formula_sum   'Ti1 Ge2 Ir1'
_cell_volume   64.46
_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
  Ge  Ge1  1  0.0  0.3  0.86  1.0
  Ge  Ge2  1  0.46  0.54  0.54  1.0
  Ir  Ir3  1  0.0  0.39  0.39  1.0

Ti Ge Ge Ir