data_KMn2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.54
_cell_length_b   3.54
_cell_length_c   7.9
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KMn2Br
_chemical_formula_sum   'K1 Mn2 Br1'
_cell_volume   98.75
_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
  K  K1  1  0.0  0.0  0.8  1.0
  Mn  Mn2  1  0.77  0.77  0.73  1.0
  Mn  Mn3  1  0.0  0.0  0.6  1.0
  Br  Br0  1  0.77  0.77  0.72  1.0

data_KMn2Br
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.0
_cell_length_b   5.0
_cell_length_c   7.9
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   KMn2Br
_chemical_formula_sum   'K2 Mn4 Br2'
_cell_volume   197.51
_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
  K  K0  2  0.0  0.0  0.8  1.0
  Mn  Mn1  2  0.0  0.0  0.6  1.0
  Mn  Mn2  2  0.27  0.5  0.73  1.0
  Br  Br3  2  0.27  0.5  0.72  1.0

K Mn Mn Br
KMn2Br crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two KMn2Br clusters. K(1) is bonded in a 2-coordinate geometry to one Mn(1) and one Mn(2) atom. The K(1)-Mn(1) bond length is 1.29 Å. The K(1)-Mn(2) bond length is 1.62 Å. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a single-bond geometry to one K(1) and one Br(1) atom. The Mn(1)-Br(1) bond length is 0.11 Å. In the second Mn site, Mn(2) is bonded in a 2-coordinate geometry to one K(1) and one Br(1) atom. The Mn(2)-Br(1) bond length is 1.49 Å. Br(1) is bonded in a single-bond geometry to one Mn(1) and one Mn(2) atom.