data_MnBr2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.34
_cell_length_b   3.34
_cell_length_c   9.67
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnBr2Cl
_chemical_formula_sum   'Mn1 Br2 Cl1'
_cell_volume   107.59
_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  Mn3  1  0.0  0.0  0.83  1.0
  Br  Br0  1  0.67  0.67  0.48  1.0
  Br  Br1  1  0.67  0.67  0.19  1.0
  Cl  Cl2  1  0.0  0.0  0.0  1.0

data_MnBr2Cl
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.72
_cell_length_b   4.72
_cell_length_c   9.67
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   MnBr2Cl
_chemical_formula_sum   'Mn2 Br4 Cl2'
_cell_volume   215.18
_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
  Mn  Mn0  2  0.0  0.0  0.83  1.0
  Br  Br1  2  0.17  0.5  0.19  1.0
  Br  Br2  2  0.17  0.5  0.48  1.0
  Cl  Cl3  2  0.0  0.0  0.0  1.0

Mn Br Br Cl
Mn Br Br Cl 0 3 o o + 1 1 + o o 1 1 o + o 1 2 o o o 2 3 o + o 2 3 + o o 2 3 + + o 
MnBr2Cl crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two MnBr2Cl clusters. Mn(1) is bonded in a single-bond geometry to one Cl(1) atom. The Mn(1)-Cl(1) bond length is 1.60 Å. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded in a single-bond geometry to one Br(2) atom. The Br(1)-Br(2) bond length is 2.75 Å. In the second Br site, Br(2) is bonded in a distorted single-bond geometry to one Br(1) and one Cl(1) atom. The Br(2)-Cl(1) bond length is 2.43 Å. Cl(1) is bonded in a single-bond geometry to one Mn(1) and one Br(2) atom.