data_LaTi2Ga
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.31
_cell_length_b   5.31
_cell_length_c   5.31
_cell_angle_alpha   131.72
_cell_angle_beta   131.72
_cell_angle_gamma   70.67
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaTi2Ga
_chemical_formula_sum   'La1 Ti2 Ga1'
_cell_volume   81.6
_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
  La  La1  1  0.0  0.17  0.17  1.0
  Ti  Ti2  1  0.0  0.0  0.0  1.0
  Ti  Ti3  1  0.17  0.0  0.17  1.0
  Ga  Ga0  1  0.0  0.0  0.33  1.0

data_LaTi2Ga
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.34
_cell_length_b   4.34
_cell_length_c   5.31
_cell_angle_alpha   114.14
_cell_angle_beta   114.14
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaTi2Ga
_chemical_formula_sum   'La1 Ti2 Ga1'
_cell_volume   81.6
_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
  La  La0  1  0.01  0.17  0.01  1.0
  Ti  Ti1  1  0.0  0.0  0.0  1.0
  Ti  Ti2  1  0.83  0.0  0.01  1.0
  Ga  Ga3  1  0.67  0.0  0.67  1.0

La Ti Ti Ga
La Ti Ti Ga 0 1 o o o 0 3 o o o 1 2 o o o 1 3 o o o 2 3 o o o 