data_Co2TeBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.27
_cell_length_b   3.27
_cell_length_c   6.74
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Co2TeBr
_chemical_formula_sum   'Co2 Te1 Br1'
_cell_volume   71.96
_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
  Co  Co1  1  0.63  0.63  0.0  1.0
  Co  Co2  1  0.63  0.63  0.74  1.0
  Te  Te3  1  0.0  0.0  0.37  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_Co2TeBr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.62
_cell_length_b   4.62
_cell_length_c   6.74
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Co2TeBr
_chemical_formula_sum   'Co4 Te2 Br2'
_cell_volume   143.92
_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
  Co  Co0  2  0.13  0.5  0.0  1.0
  Co  Co1  2  0.13  0.5  0.74  1.0
  Te  Te2  2  0.0  0.0  0.37  1.0
  Br  Br3  2  0.0  0.0  0.0  1.0

Co Co Te Br
Co2TeBr crystallizes in the monoclinic Cm space group. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded in a 1-coordinate geometry to one Co(2) and one Br(1) atom. The Co(1)-Co(2) bond length is 1.81 Å. The Co(1)-Br(1) bond length is 1.69 Å. In the second Co site, Co(2) is bonded in a 5-coordinate geometry to one Co(1), one Te(1), and three equivalent Br(1) atoms. The Co(2)-Te(1) bond length is 2.99 Å. There is one shorter (2.46 Å) and two longer (2.98 Å) Co(2)-Br(1) bond lengths. Te(1) is bonded in a distorted single-bond geometry to one Co(2) and one Br(1) atom. The Te(1)-Br(1) bond length is 2.50 Å. Br(1) is bonded in a 1-coordinate geometry to one Co(1), three equivalent Co(2), and one Te(1) atom.