data_Ti2GaFe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.15
_cell_length_b   5.15
_cell_length_c   5.15
_cell_angle_alpha   145.98
_cell_angle_beta   130.58
_cell_angle_gamma   61.36
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2GaFe
_chemical_formula_sum   'Ti2 Ga1 Fe1'
_cell_volume   57.63
_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  0.0  0.02  1.0
  Ti  Ti3  1  0.51  0.0  0.45  1.0
  Ga  Ga1  1  0.0  0.15  0.0  1.0
  Fe  Fe0  1  0.0  0.0  0.39  1.0

data_Ti2GaFe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.02
_cell_length_b   4.31
_cell_length_c   5.15
_cell_angle_alpha   114.71
_cell_angle_beta   107.01
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2GaFe
_chemical_formula_sum   'Ti2 Ga1 Fe1'
_cell_volume   57.63
_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  0.05  0.55  0.05  1.0
  Ti  Ti1  1  0.98  0.98  0.98  1.0
  Ga  Ga2  1  1.0  0.15  0.15  1.0
  Fe  Fe3  1  0.61  0.61  0.61  1.0

Ti Ti Ga Fe