data_Ti2GaIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.84
_cell_length_b   4.84
_cell_length_c   4.84
_cell_angle_alpha   134.69
_cell_angle_beta   128.61
_cell_angle_gamma   70.9
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2GaIr
_chemical_formula_sum   'Ti2 Ga1 Ir1'
_cell_volume   61.72
_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  Ti2  1  0.0  0.1  0.88  1.0
  Ti  Ti3  1  0.86  0.0  0.07  1.0
  Ga  Ga0  1  0.0  0.0  0.0  1.0
  Ir  Ir1  1  0.0  0.0  0.94  1.0

data_Ti2GaIr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.73
_cell_length_b   4.2
_cell_length_c   4.84
_cell_angle_alpha   115.7
_cell_angle_beta   112.65
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2GaIr
_chemical_formula_sum   'Ti2 Ga1 Ir1'
_cell_volume   61.72
_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  0.07  0.2  1.0
  Ti  Ti1  1  0.9  0.78  0.78  1.0
  Ga  Ga2  1  0.0  0.0  0.0  1.0
  Ir  Ir3  1  0.0  0.94  0.94  1.0

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