data_K2CoBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.86
_cell_length_b   4.86
_cell_length_c   6.92
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2CoBr
_chemical_formula_sum   'K2 Co1 Br1'
_cell_volume   163.57
_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  K2  1  0.43  0.43  0.46  1.0
  K  K3  1  0.0  0.0  0.0  1.0
  Co  Co1  1  0.0  0.0  0.46  1.0
  Br  Br0  1  0.43  0.43  0.0  1.0

data_K2CoBr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.88
_cell_length_b   6.88
_cell_length_c   6.92
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   K2CoBr
_chemical_formula_sum   'K4 Co2 Br2'
_cell_volume   327.15
_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  0.0  1.0
  K  K1  2  0.43  0.0  0.46  1.0
  Co  Co2  2  0.0  0.0  0.46  1.0
  Br  Br3  2  0.43  0.0  0.0  1.0

K K Co Br
K K Co Br 0 2 o o o 0 2 o + o 0 2 + o o 0 3 o o o 0 3 o o + 1 3 - o o 1 3 o - o 1 3 o o o 1 2 o o - 1 2 o o o 
K2CoBr crystallizes in the monoclinic Cm space group. There are two inequivalent K sites. In the first K site, K(1) is bonded to four equivalent Co(1) and two equivalent Br(1) atoms to form distorted KCo4Br2 octahedra that share corners with six equivalent K(1)Co4Br2 octahedra, edges with four equivalent K(1)Co4Br2 octahedra, and edges with eight equivalent K(2)Co2Br4 octahedra. The corner-sharing octahedral tilt angles range from 0-16°. There are a spread of K(1)-Co(1) bond distances ranging from 2.96-3.91 Å. There is one shorter (3.18 Å) and one longer (3.74 Å) K(1)-Br(1) bond length. In the second K site, K(2) is bonded to two equivalent Co(1) and four equivalent Br(1) atoms to form distorted KCo2Br4 octahedra that share corners with six equivalent K(2)Co2Br4 octahedra, edges with four equivalent K(2)Co2Br4 octahedra, and edges with eight equivalent K(1)Co4Br2 octahedra. The corner-sharing octahedral tilt angles range from 0-16°. There is one shorter (3.18 Å) and one longer (3.74 Å) K(2)-Co(1) bond length. There are a spread of K(2)-Br(1) bond distances ranging from 2.96-3.91 Å. Co(1) is bonded to two equivalent K(2) and four equivalent K(1) atoms to form CoK6 octahedra that share corners with six equivalent Co(1)K6 octahedra, edges with four equivalent Co(1)K6 octahedra, and edges with eight equivalent Br(1)K6 octahedra. The corner-sharing octahedral tilt angles range from 0-16°. Br(1) is bonded to two equivalent K(1) and four equivalent K(2) atoms to form distorted BrK6 octahedra that share corners with six equivalent Br(1)K6 octahedra, edges with four equivalent Br(1)K6 octahedra, and edges with eight equivalent Co(1)K6 octahedra. The corner-sharing octahedral tilt angles range from 0-16°.