data_KMn2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.15
_cell_length_b   3.15
_cell_length_c   8.32
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   105.9
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KMn2Br
_chemical_formula_sum   'K1 Mn2 Br1'
_cell_volume   79.48
_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  0.08  1.0
  Mn  Mn2  1  0.9  0.0  0.6  1.0
  Mn  Mn3  1  0.0  0.0  0.56  1.0
  Br  Br0  1  0.9  0.0  0.56  1.0

data_KMn2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.15
_cell_length_b   3.15
_cell_length_c   8.32
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   105.9
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KMn2Br
_chemical_formula_sum   'K1 Mn2 Br1'
_cell_volume   79.48
_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  K0  1  0.0  0.0  0.08  1.0
  Mn  Mn1  1  0.0  0.0  0.56  1.0
  Mn  Mn2  1  0.9  0.0  0.6  1.0
  Br  Br3  1  0.9  0.0  0.56  1.0

K Mn Mn Br
KMn2Br crystallizes in the triclinic P1 space group. K(1) is bonded to four equivalent K(1), one Mn(1), and one Mn(2) atom to form a mixture of distorted edge and corner-sharing KK4Mn2 octahedra. The corner-sharing octahedra are not tilted. All K(1)-K(1) bond lengths are 3.15 Å. The K(1)-Mn(1) bond length is 3.96 Å. The K(1)-Mn(2) bond length is 3.97 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 0.36 Å. In the second Mn site, Mn(2) is bonded in a single-bond geometry to one K(1) and one Br(1) atom. The Mn(2)-Br(1) bond length is 0.32 Å. Br(1) is bonded in a water-like geometry to one Mn(1) and one Mn(2) atom.