data_LaSc2Tl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.34
_cell_length_b   6.34
_cell_length_c   3.34
_cell_angle_alpha   102.67
_cell_angle_beta   102.67
_cell_angle_gamma   116.73
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaSc2Tl
_chemical_formula_sum   'La1 Sc2 Tl1'
_cell_volume   108.88
_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  0.96  0.7  0.52  1.0
  Sc  Sc2  1  0.96  0.3  0.52  1.0
  Tl  Tl3  1  0.32  0.0  0.0  1.0

data_LaSc2Tl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.34
_cell_length_b   6.06
_cell_length_c   6.34
_cell_angle_alpha   117.0
_cell_angle_beta   102.67
_cell_angle_gamma   95.35
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaSc2Tl
_chemical_formula_sum   'La1 Sc2 Tl1'
_cell_volume   108.88
_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  0.22  0.7  0.66  1.0
  Sc  Sc2  1  0.82  0.3  0.27  1.0
  Tl  Tl3  1  0.0  0.0  0.32  1.0

La Sc Sc Tl
La Sc Sc Tl 0 2 - o o 0 2 - o - 0 1 - - - 0 3 o o o 1 2 o o o 1 3 + + + 
LaSc2Tl crystallizes in the triclinic P1 space group. La(1) is bonded in a 5-coordinate geometry to two equivalent Sc(1), two equivalent Sc(2), and one Tl(1) atom. There is one shorter (2.10 Å) and one longer (2.83 Å) La(1)-Sc(1) bond length. There is one shorter (2.43 Å) and one longer (2.82 Å) La(1)-Sc(2) bond length. The La(1)-Tl(1) bond length is 2.05 Å. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded in a 4-coordinate geometry to two equivalent La(1), one Sc(2), and one Tl(1) atom. The Sc(1)-Sc(2) bond length is 2.50 Å. The Sc(1)-Tl(1) bond length is 2.14 Å. In the second Sc site, Sc(2) is bonded in a 4-coordinate geometry to two equivalent La(1), one Sc(1), and one Tl(1) atom. The Sc(2)-Tl(1) bond length is 3.40 Å. Tl(1) is bonded in a 2-coordinate geometry to one La(1), one Sc(1), and one Sc(2) atom.