data_TiIr2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.02
_cell_length_b   5.02
_cell_length_c   4.52
_cell_angle_alpha   94.33
_cell_angle_beta   94.33
_cell_angle_gamma   33.52
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiIr2Se
_chemical_formula_sum   'Ti1 Ir2 Se1'
_cell_volume   62.66
_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
  Ir  Ir0  1  0.9  0.0  0.05  1.0
  Ir  Ir1  1  0.35  0.0  0.45  1.0
  Se  Se2  1  0.63  0.0  0.25  1.0

data_TiIr2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.89
_cell_length_b   4.52
_cell_length_c   5.02
_cell_angle_alpha   94.33
_cell_angle_beta   106.76
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiIr2Se
_chemical_formula_sum   'Ti1 Ir2 Se1'
_cell_volume   62.66
_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
  Ir  Ir1  1  0.0  0.05  0.9  1.0
  Ir  Ir2  1  0.0  0.45  0.35  1.0
  Se  Se3  1  0.0  0.25  0.63  1.0

Ti Ir Ir Se