data_CuTeBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.32
_cell_length_b   5.32
_cell_length_c   3.45
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuTeBr2
_chemical_formula_sum   'Cu1 Te1 Br2'
_cell_volume   97.61
_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
  Cu  Cu2  1  0.0  0.0  0.0  1.0
  Te  Te3  1  0.66  0.66  0.0  1.0
  Br  Br0  1  0.66  0.0  0.72  1.0
  Br  Br1  1  0.0  0.66  0.72  1.0

data_CuTeBr2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.53
_cell_length_b   7.53
_cell_length_c   3.45
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CuTeBr2
_chemical_formula_sum   'Cu2 Te2 Br4'
_cell_volume   195.21
_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
  Cu  Cu0  2  0.0  0.0  0.0  1.0
  Te  Te1  2  0.16  0.5  0.0  1.0
  Br  Br2  4  0.33  0.33  0.72  1.0

Cu Te Br Br
Cu Te Br Br 0 2 - o - 0 3 o - - 1 3 + o - 1 2 o + - 
CuTeBr2 crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two CuTeBr2 clusters. Cu(1) is bonded in a 2-coordinate geometry to two equivalent Br(1) atoms. Both Cu(1)-Br(1) bond lengths are 2.04 Å. Te(1) is bonded in a 2-coordinate geometry to two equivalent Br(1) atoms. Both Te(1)-Br(1) bond lengths are 2.04 Å. Br(1) is bonded in a 2-coordinate geometry to one Cu(1) and one Te(1) atom.