data_BaScTe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.64
_cell_length_b   4.64
_cell_length_c   6.57
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaScTe2
_chemical_formula_sum   'Ba1 Sc1 Te2'
_cell_volume   141.66
_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
  Ba  Ba0  1  0.32  0.32  0.46  1.0
  Sc  Sc1  1  0.0  0.0  0.83  1.0
  Te  Te2  1  0.32  0.32  0.75  1.0
  Te  Te3  1  0.0  0.0  0.37  1.0

data_BaScTe2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.57
_cell_length_b   6.57
_cell_length_c   6.57
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BaScTe2
_chemical_formula_sum   'Ba2 Sc2 Te4'
_cell_volume   283.33
_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
  Ba  Ba0  2  0.32  0.0  0.46  1.0
  Sc  Sc1  2  0.0  0.0  0.83  1.0
  Te  Te2  2  0.0  0.0  0.37  1.0
  Te  Te3  2  0.32  0.0  0.75  1.0

Ba Sc Te Te
BaScTe2 crystallizes in the monoclinic Cm space group. Ba(1) is bonded in a distorted water-like geometry to one Te(1) and three equivalent Te(2) atoms. The Ba(1)-Te(1) bond length is 1.87 Å. There is one shorter (2.20 Å) and two longer (3.53 Å) Ba(1)-Te(2) bond lengths. Sc(1) is bonded in a 5-coordinate geometry to two equivalent Te(2) and three equivalent Te(1) atoms. There is one shorter (3.03 Å) and one longer (3.53 Å) Sc(1)-Te(2) bond length. There is one shorter (2.19 Å) and two longer (3.53 Å) Sc(1)-Te(1) bond lengths. There are two inequivalent Te sites. In the first Te site, Te(1) is bonded in a distorted water-like geometry to one Ba(1) and three equivalent Sc(1) atoms. In the second Te site, Te(2) is bonded in a distorted single-bond geometry to three equivalent Ba(1) and two equivalent Sc(1) atoms.