data_TiVGa2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.03
_cell_length_b   9.03
_cell_length_c   9.03
_cell_angle_alpha   18.08
_cell_angle_beta   18.08
_cell_angle_gamma   18.08
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiVGa2
_chemical_formula_sum   'Ti1 V1 Ga2'
_cell_volume   61.95
_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  0.0  1.0
  V  V3  1  0.0  0.0  0.32  1.0
  Ga  Ga0  1  0.0  0.0  0.06  1.0
  Ga  Ga1  1  0.0  0.0  0.59  1.0

data_TiVGa2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.92
_cell_length_b   2.84
_cell_length_c   9.03
_cell_angle_alpha   90.0
_cell_angle_beta   100.45
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TiVGa2
_chemical_formula_sum   'Ti2 V2 Ga4'
_cell_volume   123.89
_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
  V  V1  2  0.0  0.0  0.68  1.0
  Ga  Ga2  2  0.0  0.0  0.41  1.0
  Ga  Ga3  2  0.0  0.0  0.94  1.0

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