data_BaTeBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.24
_cell_length_b   5.24
_cell_length_c   4.76
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaTeBr2
_chemical_formula_sum   'Ba1 Te1 Br2'
_cell_volume   130.81
_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  0.62  0.62  0.0  1.0
  Te  Te3  1  0.0  0.0  0.0  1.0
  Br  Br1  1  0.62  0.0  0.38  1.0
  Br  Br2  1  0.0  0.62  0.38  1.0

data_BaTeBr2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.41
_cell_length_b   7.41
_cell_length_c   4.76
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BaTeBr2
_chemical_formula_sum   'Ba2 Te2 Br4'
_cell_volume   261.62
_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  0.12  0.5  0.0  1.0
  Te  Te1  2  0.0  0.0  0.0  1.0
  Br  Br2  4  0.31  0.31  0.38  1.0

Ba Te Br Br
Ba Te Br Br 0 1 + + o 0 3 + o o 0 2 o + o 1 2 - o o 1 3 o - o 2 3 + - o 
BaTeBr2 crystallizes in the monoclinic Cm space group. Ba(1) is bonded in a 9-coordinate geometry to three equivalent Te(1) and six equivalent Br(1) atoms. There is one shorter (2.81 Å) and two longer (3.81 Å) Ba(1)-Te(1) bond lengths. There are a spread of Ba(1)-Br(1) bond distances ranging from 2.69-3.72 Å. Te(1) is bonded in a 3-coordinate geometry to three equivalent Ba(1) and two equivalent Br(1) atoms. Both Te(1)-Br(1) bond lengths are 2.69 Å. Br(1) is bonded in a 5-coordinate geometry to three equivalent Ba(1), one Te(1), and one Br(1) atom. The Br(1)-Br(1) bond length is 2.81 Å.