data_K2BaBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.47
_cell_length_b   12.47
_cell_length_c   12.47
_cell_angle_alpha   21.05
_cell_angle_beta   21.05
_cell_angle_gamma   21.05
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2BaBr
_chemical_formula_sum   'K2 Ba1 Br1'
_cell_volume   219.19
_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  0.0  0.0  0.84  1.0
  K  K3  1  0.0  0.0  0.14  1.0
  Ba  Ba0  1  0.0  0.0  0.49  1.0
  Br  Br1  1  0.0  0.0  0.39  1.0

data_K2BaBr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.89
_cell_length_b   4.56
_cell_length_c   12.47
_cell_angle_alpha   90.0
_cell_angle_beta   102.17
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   K2BaBr
_chemical_formula_sum   'K4 Ba2 Br2'
_cell_volume   438.38
_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  0.16  1.0
  K  K1  2  0.0  0.0  0.86  1.0
  Ba  Ba2  2  0.0  0.0  0.51  1.0
  Br  Br3  2  0.0  0.0  0.61  1.0

K K Ba Br
K K Ba Br 0 0 o + - 0 0 + - o 0 0 + o - 0 2 o o o 0 1 o o + 1 3 o o o 2 3 o o o 
K2BaBr crystallizes in the monoclinic Cm space group. There are two inequivalent K sites. In the first K site, K(1) is bonded to one K(2), six equivalent K(1), and one Ba(1) atom to form a mixture of distorted corner and edge-sharing KK7Ba hexagonal bipyramids. The K(1)-K(2) bond length is 3.70 Å. All K(1)-K(1) bond lengths are 4.56 Å. The K(1)-Ba(1) bond length is 4.41 Å. In the second K site, K(2) is bonded in a single-bond geometry to one K(1) and one Br(1) atom. The K(2)-Br(1) bond length is 3.17 Å. Ba(1) is bonded in a single-bond geometry to one K(1) and one Br(1) atom. The Ba(1)-Br(1) bond length is 1.20 Å. Br(1) is bonded in a distorted single-bond geometry to one K(2) and one Ba(1) atom.