data_LaSc3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.1
_cell_length_b   10.1
_cell_length_c   10.1
_cell_angle_alpha   152.51
_cell_angle_beta   152.51
_cell_angle_gamma   39.27
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaSc3
_chemical_formula_sum   'La2 Sc6'
_cell_volume   219.06
_cell_formula_units_Z   2
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  0.0  0.16  1.0
  La  La1  1  0.0  0.0  0.86  1.0
  Sc  Sc2  1  0.0  0.4  0.0  1.0
  Sc  Sc3  1  0.0  0.0  0.4  1.0
  Sc  Sc4  1  0.0  0.0  0.63  1.0
  Sc  Sc5  1  0.0  0.4  0.76  1.0
  Sc  Sc6  1  0.4  0.0  0.76  1.0
  Sc  Sc7  1  0.4  0.0  0.0  1.0

data_LaSc3
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.79
_cell_length_b   6.79
_cell_length_c   10.1
_cell_angle_alpha   90.0
_cell_angle_beta   109.64
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LaSc3
_chemical_formula_sum   'La4 Sc12'
_cell_volume   438.13
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.14  1.0
  La  La1  2  0.0  0.0  0.84  1.0
  Sc  Sc2  4  0.2  0.2  0.4  1.0
  Sc  Sc3  4  0.2  0.2  0.64  1.0
  Sc  Sc4  2  0.0  0.0  0.37  1.0
  Sc  Sc5  2  0.0  0.0  0.6  1.0

La La Sc Sc Sc Sc Sc Sc
La La Sc Sc Sc Sc Sc Sc 0 5 o o o 0 5 o - - 0 6 - o - 0 6 o o o 0 1 o o - 0 3 o o o 1 2 o o + 1 7 o o + 1 4 o o o 2 4 o o - 3 5 o o o 3 6 o o o 4 7 o o + 