data_BaLaSc2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.21
_cell_length_b   6.21
_cell_length_c   6.21
_cell_angle_alpha   131.42
_cell_angle_beta   131.42
_cell_angle_gamma   71.14
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaLaSc2
_chemical_formula_sum   'Ba1 La1 Sc2'
_cell_volume   131.94
_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
  Ba  Ba0  1  0.0  0.0  0.05  1.0
  La  La1  1  0.0  0.56  0.53  1.0
  Sc  Sc2  1  0.0  0.0  0.0  1.0
  Sc  Sc3  1  0.56  0.0  0.53  1.0

data_BaLaSc2
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.11
_cell_length_b   5.11
_cell_length_c   6.21
_cell_angle_alpha   114.29
_cell_angle_beta   114.29
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaLaSc2
_chemical_formula_sum   'Ba1 La1 Sc2'
_cell_volume   131.94
_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
  Ba  Ba0  1  0.95  0.0  0.95  1.0
  La  La1  1  0.03  0.56  0.03  1.0
  Sc  Sc2  1  0.0  0.0  0.0  1.0
  Sc  Sc3  1  0.47  0.0  0.03  1.0

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