data_TiGaIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.97
_cell_length_b   4.97
_cell_length_c   4.97
_cell_angle_alpha   135.76
_cell_angle_beta   135.76
_cell_angle_gamma   64.34
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiGaIr2
_chemical_formula_sum   'Ti1 Ga1 Ir2'
_cell_volume   59.03
_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
  Ga  Ga0  1  0.87  0.0  0.1  1.0
  Ir  Ir1  1  0.0  0.0  0.21  1.0
  Ir  Ir2  1  0.0  0.87  0.1  1.0

data_TiGaIr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.74
_cell_length_b   3.74
_cell_length_c   4.97
_cell_angle_alpha   112.12
_cell_angle_beta   112.12
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiGaIr2
_chemical_formula_sum   'Ti1 Ga1 Ir2'
_cell_volume   59.03
_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
  Ga  Ga1  1  0.1  0.23  0.23  1.0
  Ir  Ir2  1  0.21  0.21  0.21  1.0
  Ir  Ir3  1  0.23  0.1  0.23  1.0

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