data_KBa2Mg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.43
_cell_length_b   4.43
_cell_length_c   10.91
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KBa2Mg
_chemical_formula_sum   'K1 Ba2 Mg1'
_cell_volume   214.47
_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  0.45  1.0
  Ba  Ba0  1  0.22  0.22  0.06  1.0
  Ba  Ba1  1  0.22  0.22  0.85  1.0
  Mg  Mg3  1  0.0  0.0  0.0  1.0

data_KBa2Mg
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.27
_cell_length_b   6.27
_cell_length_c   10.91
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   KBa2Mg
_chemical_formula_sum   'K2 Ba4 Mg2'
_cell_volume   428.93
_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  0.45  1.0
  Ba  Ba1  2  0.22  0.0  0.06  1.0
  Ba  Ba2  2  0.22  0.0  0.85  1.0
  Mg  Mg3  2  0.0  0.0  0.0  1.0

K Ba Ba Mg
KBa2Mg crystallizes in the monoclinic Cm space group. K(1) is bonded to four equivalent K(1), one Ba(1), and one Ba(2) atom to form a mixture of edge and corner-sharing KK4Ba2 octahedra. The corner-sharing octahedra are not tilted. All K(1)-K(1) bond lengths are 4.43 Å. The K(1)-Ba(1) bond length is 4.54 Å. The K(1)-Ba(2) bond length is 4.54 Å. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a single-bond geometry to one K(1) and one Mg(1) atom. The Ba(1)-Mg(1) bond length is 1.49 Å. In the second Ba site, Ba(2) is bonded in a distorted single-bond geometry to one K(1) and one Mg(1) atom. The Ba(2)-Mg(1) bond length is 2.13 Å. Mg(1) is bonded in a 2-coordinate geometry to one Ba(1) and one Ba(2) atom.