data_BaLaSc2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.05
_cell_length_b   6.05
_cell_length_c   6.5
_cell_angle_alpha   98.48
_cell_angle_beta   98.48
_cell_angle_gamma   34.33
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaLaSc2
_chemical_formula_sum   'Ba1 La1 Sc2'
_cell_volume   132.55
_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  0.0  1.0
  La  La1  1  0.28  0.0  0.21  1.0
  Sc  Sc2  1  0.45  0.0  0.81  1.0
  Sc  Sc3  1  0.1  0.0  0.61  1.0

data_BaLaSc2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.57
_cell_length_b   6.05
_cell_length_c   6.5
_cell_angle_alpha   98.48
_cell_angle_beta   90.0
_cell_angle_gamma   107.17
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaLaSc2
_chemical_formula_sum   'Ba1 La1 Sc2'
_cell_volume   132.55
_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  0.0  1.0
  La  La1  1  0.0  0.72  0.79  1.0
  Sc  Sc2  1  0.0  0.55  0.19  1.0
  Sc  Sc3  1  0.0  0.9  0.39  1.0

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