data_TiGa2Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.85
_cell_length_b   4.09
_cell_length_c   5.12
_cell_angle_alpha   90.0
_cell_angle_beta   96.73
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiGa2Ni
_chemical_formula_sum   'Ti1 Ga2 Ni1'
_cell_volume   59.11
_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  0.58  0.04  0.3  1.0
  Ga  Ga1  1  0.67  0.04  0.78  1.0
  Ni  Ni2  1  0.12  0.0  0.54  1.0

data_TiGa2Ni
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.85
_cell_length_b   4.09
_cell_length_c   5.12
_cell_angle_alpha   90.0
_cell_angle_beta   96.73
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiGa2Ni
_chemical_formula_sum   'Ti1 Ga2 Ni1'
_cell_volume   59.11
_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  0.58  0.04  0.3  1.0
  Ga  Ga2  1  0.67  0.04  0.78  1.0
  Ni  Ni3  1  0.12  0.0  0.54  1.0

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