data_LaSc4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.79
_cell_length_b   5.79
_cell_length_c   5.79
_cell_angle_alpha   99.75
_cell_angle_beta   99.75
_cell_angle_gamma   131.41
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaSc4
_chemical_formula_sum   'La1 Sc4'
_cell_volume   132.93
_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  0.0  0.0  1.0
  Sc  Sc1  1  0.47  0.46  0.0  1.0
  Sc  Sc2  1  0.26  0.27  0.38  1.0
  Sc  Sc3  1  0.01  0.47  0.0  1.0
  Sc  Sc4  1  0.73  0.26  0.38  1.0

data_LaSc4
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.77
_cell_length_b   5.79
_cell_length_c   5.79
_cell_angle_alpha   80.25
_cell_angle_beta   65.7
_cell_angle_gamma   65.7
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaSc4
_chemical_formula_sum   'La1 Sc4'
_cell_volume   132.93
_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  0.0  0.0  1.0
  Sc  Sc1  1  0.46  0.0  0.01  1.0
  Sc  Sc2  1  0.47  0.0  0.54  1.0
  Sc  Sc3  1  0.88  0.38  0.46  1.0
  Sc  Sc4  1  0.89  0.38  0.99  1.0

La Sc Sc Sc Sc
LaSc4 crystallizes in the triclinic P1 space group. La(1) is bonded in a 5-coordinate geometry to one Sc(2), two equivalent Sc(1), and two equivalent Sc(3) atoms. The La(1)-Sc(2) bond length is 2.06 Å. There is one shorter (2.22 Å) and one longer (2.55 Å) La(1)-Sc(1) bond length. There is one shorter (2.70 Å) and one longer (3.09 Å) La(1)-Sc(3) bond length. There are four inequivalent Sc sites. In the first Sc site, Sc(1) is bonded in a distorted linear geometry to two equivalent La(1), one Sc(4), and two equivalent Sc(3) atoms. The Sc(1)-Sc(4) bond length is 3.24 Å. There is one shorter (2.72 Å) and one longer (3.08 Å) Sc(1)-Sc(3) bond length. In the second Sc site, Sc(2) is bonded in a single-bond geometry to one La(1) and two equivalent Sc(4) atoms. There is one shorter (2.72 Å) and one longer (3.08 Å) Sc(2)-Sc(4) bond length. In the third Sc site, Sc(3) is bonded in a 7-coordinate geometry to two equivalent La(1), two equivalent Sc(1), and three equivalent Sc(4) atoms. There are a spread of Sc(3)-Sc(4) bond distances ranging from 2.92-3.40 Å. In the fourth Sc site, Sc(4) is bonded in a 6-coordinate geometry to one Sc(1), two equivalent Sc(2), and three equivalent Sc(3) atoms.