data_MnTeBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.35
_cell_length_b   3.74
_cell_length_c   6.78
_cell_angle_alpha   90.0
_cell_angle_beta   105.97
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnTeBr2
_chemical_formula_sum   'Mn1 Te1 Br2'
_cell_volume   106.11
_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
  Mn  Mn2  1  0.0  0.0  0.0  1.0
  Te  Te3  1  0.24  0.0  0.26  1.0
  Br  Br0  1  0.23  0.87  0.2  1.0
  Br  Br1  1  0.26  0.87  0.32  1.0

data_MnTeBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.74
_cell_length_b   4.35
_cell_length_c   6.78
_cell_angle_alpha   105.97
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnTeBr2
_chemical_formula_sum   'Mn1 Te1 Br2'
_cell_volume   106.11
_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
  Mn  Mn0  1  0.0  0.0  0.0  1.0
  Te  Te1  1  0.0  0.76  0.74  1.0
  Br  Br2  1  0.13  0.74  0.68  1.0
  Br  Br3  1  0.13  0.77  0.8  1.0

Mn Te Br Br
Mn Te Br Br 0 2 o - o 0 1 o o o 1 2 o - o 1 3 o - o 
MnTeBr2 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one MnTeBr2 cluster. Mn(1) is bonded in a single-bond geometry to one Br(1) atom. The Mn(1)-Br(1) bond length is 1.55 Å. Te(1) is bonded in a distorted single-bond geometry to one Br(1) and one Br(2) atom. The Te(1)-Br(1) bond length is 0.62 Å. The Te(1)-Br(2) bond length is 0.62 Å. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded in a distorted single-bond geometry to one Mn(1) and one Te(1) atom. In the second Br site, Br(2) is bonded in a distorted single-bond geometry to one Te(1) atom.