data_LaSc2Ta
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.54
_cell_length_b   5.54
_cell_length_c   5.54
_cell_angle_alpha   130.27
_cell_angle_beta   130.27
_cell_angle_gamma   72.98
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaSc2Ta
_chemical_formula_sum   'La1 Sc2 Ta1'
_cell_volume   96.84
_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  0.33  0.0  0.23  1.0
  Sc  Sc2  1  0.0  0.33  0.23  1.0
  Ta  Ta3  1  0.0  0.0  0.46  1.0

data_LaSc2Ta
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.59
_cell_length_b   6.59
_cell_length_c   5.54
_cell_angle_alpha   90.0
_cell_angle_beta   126.49
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LaSc2Ta
_chemical_formula_sum   'La2 Sc4 Ta2'
_cell_volume   193.67
_cell_formula_units_Z   2
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  0.0  1.0
  Sc  Sc1  4  0.44  0.33  0.1  1.0
  Ta  Ta2  2  0.04  0.5  0.54  1.0

La Sc Sc Ta
La Sc Sc Ta 0 2 o o o 0 1 o o o 0 3 o o o 0 3 o o - 1 3 + o o 1 3 o o o 2 3 o o o 2 3 o + o 
LaSc2Ta crystallizes in the monoclinic Cm space group. La(1) is bonded in a water-like geometry to two equivalent Sc(1) and two equivalent Ta(1) atoms. Both La(1)-Sc(1) bond lengths are 1.40 Å. There is one shorter (2.53 Å) and one longer (3.01 Å) La(1)-Ta(1) bond length. Sc(1) is bonded in a single-bond geometry to one La(1) and two equivalent Ta(1) atoms. There is one shorter (2.82 Å) and one longer (3.05 Å) Sc(1)-Ta(1) bond length. Ta(1) is bonded in a 6-coordinate geometry to two equivalent La(1) and four equivalent Sc(1) atoms.