data_TiV2Ga
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.89
_cell_length_b   4.89
_cell_length_c   4.89
_cell_angle_alpha   139.46
_cell_angle_beta   128.42
_cell_angle_gamma   67.58
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiV2Ga
_chemical_formula_sum   'Ti1 V2 Ga1'
_cell_volume   58.49
_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  Ti1  1  0.0  0.0  0.17  1.0
  V  V2  1  0.69  0.0  0.07  1.0
  V  V3  1  0.0  0.0  0.93  1.0
  Ga  Ga0  1  0.69  0.0  0.03  1.0

data_TiV2Ga
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.39
_cell_length_b   4.25
_cell_length_c   4.89
_cell_angle_alpha   115.79
_cell_angle_beta   110.27
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiV2Ga
_chemical_formula_sum   'Ti1 V2 Ga1'
_cell_volume   58.49
_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  0.83  0.83  0.83  1.0
  V  V1  1  0.07  0.07  0.07  1.0
  V  V2  1  0.63  0.93  0.63  1.0
  Ga  Ga3  1  0.67  0.97  0.67  1.0

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