data_MnNiBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.13
_cell_length_b   8.13
_cell_length_c   8.13
_cell_angle_alpha   25.69
_cell_angle_beta   25.69
_cell_angle_gamma   25.69
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnNiBr2
_chemical_formula_sum   'Mn1 Ni1 Br2'
_cell_volume   88.84
_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  0.41  1.0
  Ni  Ni3  1  0.0  0.0  0.9  1.0
  Br  Br0  1  0.0  0.0  0.93  1.0
  Br  Br1  1  0.0  0.0  0.1  1.0

data_MnNiBr2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.26
_cell_length_b   3.61
_cell_length_c   8.13
_cell_angle_alpha   90.0
_cell_angle_beta   104.87
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   MnNiBr2
_chemical_formula_sum   'Mn2 Ni2 Br4'
_cell_volume   177.69
_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  0.59  1.0
  Ni  Ni1  2  0.0  0.0  0.1  1.0
  Br  Br2  2  0.0  0.0  0.07  1.0
  Br  Br3  2  0.0  0.0  0.9  1.0

Mn Ni Br Br
Mn Ni Br Br 0 3 o o o 1 2 o o o 1 3 o o + 2 3 o o + 
MnNiBr2 is Cyanogen Chloride-like structured and crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two MnNiBr2 clusters. Mn(1) is bonded in a single-bond geometry to one Br(2) atom. The Mn(1)-Br(2) bond length is 2.52 Å. Ni(1) is bonded in a single-bond geometry to one Br(1) atom. The Ni(1)-Br(1) bond length is 0.27 Å. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded in a single-bond geometry to one Ni(1) and one Br(2) atom. The Br(1)-Br(2) bond length is 1.37 Å. In the second Br site, Br(2) is bonded in a linear geometry to one Mn(1) and one Br(1) atom.