data_Ba4BTe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.09
_cell_length_b   7.09
_cell_length_c   7.09
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba4BTe
_chemical_formula_sum   'Ba4 B1 Te1'
_cell_volume   252.06
_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  Ba1  1  0.26  0.26  0.76  1.0
  Ba  Ba2  1  0.26  0.76  0.26  1.0
  Ba  Ba3  1  0.76  0.26  0.26  1.0
  Ba  Ba4  1  0.76  0.76  0.76  1.0
  B  B0  1  0.0  0.0  0.0  1.0
  Te  Te5  1  0.52  0.52  0.52  1.0

data_Ba4BTe
_symmetry_space_group_name_H-M   R3m
_cell_length_a   7.09
_cell_length_b   7.09
_cell_length_c   17.37
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Ba4BTe
_chemical_formula_sum   'Ba12 B3 Te3'
_cell_volume   756.19
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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  9  0.17  0.33  0.57  1.0
  Ba  Ba1  3  0.0  0.0  0.24  1.0
  B  B2  3  0.0  0.0  0.0  1.0
  Te  Te3  3  0.0  0.0  0.48  1.0

Ba Ba Ba Ba B Te
Ba Ba Ba Ba B Te 0 4 o o + 0 5 o o o 0 3 o - o 0 3 - o o 1 4 o + o 1 5 o o o 1 3 o o - 1 3 - o o 2 5 o o o 2 4 + o o 2 3 o o - 2 3 o - o 3 5 o o o 3 4 + + + 
Ba4BTe crystallizes in the trigonal R3m space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a linear geometry to two equivalent Ba(2), one B(1), and one Te(1) atom. Both Ba(1)-Ba(2) bond lengths are 3.55 Å. The Ba(1)-B(1) bond length is 2.65 Å. The Ba(1)-Te(1) bond length is 2.58 Å. In the second Ba site, Ba(2) is bonded to six equivalent Ba(1) and one Te(1) atom to form distorted corner-sharing BaBa6Te hexagonal pyramids. The Ba(2)-Te(1) bond length is 4.23 Å. B(1) is bonded in a distorted T-shaped geometry to three equivalent Ba(1) atoms. Te(1) is bonded in a 3-coordinate geometry to one Ba(2) and three equivalent Ba(1) atoms.