data_Ba2TeAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.9
_cell_length_b   6.92
_cell_length_c   4.91
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2TeAs
_chemical_formula_sum   'Ba2 Te1 As1'
_cell_volume   166.49
_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  0.0  0.46  0.33  1.0
  Ba  Ba2  1  0.45  0.0  0.81  1.0
  Te  Te3  1  0.45  0.46  0.87  1.0
  As  As0  1  0.0  0.0  0.27  1.0

data_Ba2TeAs
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.9
_cell_length_b   4.91
_cell_length_c   6.92
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2TeAs
_chemical_formula_sum   'Ba2 Te1 As1'
_cell_volume   166.49
_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  -0.0  0.67  0.54  1.0
  Ba  Ba1  1  0.55  0.19  0.0  1.0
  Te  Te2  1  0.55  0.13  0.54  1.0
  As  As3  1  0.0  0.73  0.0  1.0

Ba Ba Te As
Ba Ba Te As 0 2 - o - 0 2 - o o 0 2 o o - 0 2 o o o 0 3 o o o 0 3 o + o 1 3 o o o 1 3 o o + 1 3 + o o 1 3 + o + 1 2 o - o 1 2 o o o 
Ba2AsTe is Caswellsilverite-like structured and crystallizes in the triclinic P1 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to two equivalent As(1) and four equivalent Te(1) atoms to form BaTe4As2 octahedra that share corners with six equivalent Ba(1)Te4As2 octahedra, edges with four equivalent Ba(1)Te4As2 octahedra, and edges with eight equivalent Ba(2)Te2As4 octahedra. The corner-sharing octahedral tilt angles range from 1-11°. There is one shorter (3.21 Å) and one longer (3.74 Å) Ba(1)-As(1) bond length. There are a spread of Ba(1)-Te(1) bond distances ranging from 3.12-3.81 Å. In the second Ba site, Ba(2) is bonded to four equivalent As(1) and two equivalent Te(1) atoms to form BaTe2As4 octahedra that share corners with six equivalent Ba(2)Te2As4 octahedra, edges with four equivalent Ba(2)Te2As4 octahedra, and edges with eight equivalent Ba(1)Te4As2 octahedra. The corner-sharing octahedral tilt angles range from 0-12°. There are a spread of Ba(2)-As(1) bond distances ranging from 3.11-3.82 Å. There is one shorter (3.21 Å) and one longer (3.74 Å) Ba(2)-Te(1) bond length. As(1) is bonded to two equivalent Ba(1) and four equivalent Ba(2) atoms to form AsBa6 octahedra that share corners with six equivalent As(1)Ba6 octahedra, edges with four equivalent As(1)Ba6 octahedra, and edges with eight equivalent Te(1)Ba6 octahedra. The corner-sharing octahedral tilt angles range from 0-12°. Te(1) is bonded to two equivalent Ba(2) and four equivalent Ba(1) atoms to form TeBa6 octahedra that share corners with six equivalent Te(1)Ba6 octahedra, edges with four equivalent Te(1)Ba6 octahedra, and edges with eight equivalent As(1)Ba6 octahedra. The corner-sharing octahedral tilt angles range from 1-11°.