data_LaSc2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.46
_cell_length_b   6.46
_cell_length_c   8.09
_cell_angle_alpha   103.09
_cell_angle_beta   103.09
_cell_angle_gamma   31.14
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaSc2
_chemical_formula_sum   'La2 Sc4'
_cell_volume   169.62
_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  0.1  0.0  0.86  1.0
  La  La1  1  0.68  0.0  0.66  1.0
  Sc  Sc2  1  0.27  0.0  0.24  1.0
  Sc  Sc3  1  0.46  0.0  0.83  1.0
  Sc  Sc4  1  0.88  0.0  0.22  1.0
  Sc  Sc5  1  0.28  0.0  0.32  1.0

data_LaSc2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.47
_cell_length_b   6.46
_cell_length_c   8.09
_cell_angle_alpha   103.09
_cell_angle_beta   90.0
_cell_angle_gamma   105.57
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaSc2
_chemical_formula_sum   'La2 Sc4'
_cell_volume   169.62
_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  0.32  0.34  1.0
  La  La1  1  0.0  0.9  0.14  1.0
  Sc  Sc2  1  0.0  0.12  0.78  1.0
  Sc  Sc3  1  0.0  0.54  0.17  1.0
  Sc  Sc4  1  0.0  0.72  0.68  1.0
  Sc  Sc5  1  0.0  0.73  0.76  1.0

La La Sc Sc Sc Sc
La La Sc Sc Sc Sc 0 1 - o o 0 3 o o o 1 3 o o o 2 5 o o o 2 4 - o o 4 5 + o o 
LaSc2 crystallizes in the triclinic P1 space group. There are two inequivalent La sites. In the first La site, La(1) is bonded in a 1-coordinate geometry to one Sc(2) and one Sc(3) atom. The La(1)-Sc(2) bond length is 2.38 Å. The La(1)-Sc(3) bond length is 3.56 Å. In the second La site, La(2) is bonded in a distorted single-bond geometry to one Sc(2) and one Sc(3) atom. The La(2)-Sc(2) bond length is 2.18 Å. The La(2)-Sc(3) bond length is 4.05 Å. There are four inequivalent Sc sites. In the first Sc site, Sc(1) is bonded in a distorted single-bond geometry to one Sc(3) and one Sc(4) atom. The Sc(1)-Sc(3) bond length is 2.48 Å. The Sc(1)-Sc(4) bond length is 0.63 Å. In the second Sc site, Sc(2) is bonded in a bent 150 degrees geometry to one La(1), one La(2), and one Sc(3) atom. The Sc(2)-Sc(3) bond length is 3.66 Å. In the third Sc site, Sc(3) is bonded in a 7-coordinate geometry to one La(1), one La(2), one Sc(1), one Sc(2), one Sc(4), and two equivalent Sc(3) atoms. The Sc(3)-Sc(4) bond length is 2.51 Å. Both Sc(3)-Sc(3) bond lengths are 3.47 Å. In the fourth Sc site, Sc(4) is bonded in a single-bond geometry to one Sc(1) and one Sc(3) atom.