data_La2ScGa
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.72
_cell_length_b   6.72
_cell_length_c   6.72
_cell_angle_alpha   146.55
_cell_angle_beta   137.18
_cell_angle_gamma   55.4
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La2ScGa
_chemical_formula_sum   'La2 Sc1 Ga1'
_cell_volume   112.66
_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  0.45  0.46  1.0
  La  La2  1  0.93  0.0  0.48  1.0
  Sc  Sc3  1  0.0  0.0  0.0  1.0
  Ga  Ga0  1  0.0  0.0  0.95  1.0

data_La2ScGa
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.87
_cell_length_b   4.9
_cell_length_c   6.72
_cell_angle_alpha   111.41
_cell_angle_beta   106.73
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La2ScGa
_chemical_formula_sum   'La2 Sc1 Ga1'
_cell_volume   112.66
_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  0.0  0.48  0.55  1.0
  La  La1  1  0.55  0.01  0.01  1.0
  Sc  Sc2  1  0.0  0.0  0.0  1.0
  Ga  Ga3  1  0.0  0.95  0.95  1.0

La La Sc Ga
La La Sc Ga 0 2 o + + 0 2 o o o 0 3 o + o 0 3 o o - 0 1 - + o 0 1 - o o 1 2 + o o 1 2 + o + 1 3 + o o 2 3 o o - 