data_TiGa2Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.5
_cell_length_b   8.5
_cell_length_c   8.5
_cell_angle_alpha   19.28
_cell_angle_beta   19.28
_cell_angle_gamma   19.28
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiGa2Ni
_chemical_formula_sum   'Ti1 Ga2 Ni1'
_cell_volume   58.58
_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  0.0  0.0  0.07  1.0
  Ga  Ga1  1  0.0  0.0  0.96  1.0
  Ni  Ni2  1  0.0  0.0  0.51  1.0

data_TiGa2Ni
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.93
_cell_length_b   2.85
_cell_length_c   8.5
_cell_angle_alpha   90.0
_cell_angle_beta   101.15
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TiGa2Ni
_chemical_formula_sum   'Ti2 Ga4 Ni2'
_cell_volume   117.16
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.0  1.0
  Ga  Ga1  2  -0.0  0.0  0.93  1.0
  Ga  Ga2  2  -0.0  0.0  0.04  1.0
  Ni  Ni3  2  -0.0  0.0  0.49  1.0

Ti Ga Ga Ni