data_K2BaMg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.67
_cell_length_b   6.67
_cell_length_c   6.67
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2BaMg
_chemical_formula_sum   'K2 Ba1 Mg1'
_cell_volume   209.66
_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  0.36  0.36  0.36  1.0
  K  K2  1  0.72  0.72  0.72  1.0
  Ba  Ba0  1  0.07  0.07  0.07  1.0
  Mg  Mg3  1  0.0  0.0  0.0  1.0

data_K2BaMg
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.67
_cell_length_b   6.67
_cell_length_c   16.33
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   K2BaMg
_chemical_formula_sum   'K6 Ba3 Mg3'
_cell_volume   628.99
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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  3  0.0  0.0  0.28  1.0
  K  K1  3  0.0  0.0  0.64  1.0
  Ba  Ba2  3  0.0  0.0  0.93  1.0
  Mg  Mg3  3  0.0  0.0  0.0  1.0

K K Ba Mg
K2BaMg crystallizes in the trigonal R3m space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a 10-coordinate geometry to three equivalent K(2), four equivalent Ba(1), and three equivalent Mg(1) atoms. All K(1)-K(2) bond lengths are 3.87 Å. There are three shorter (3.93 Å) and one longer (4.65 Å) K(1)-Ba(1) bond length. All K(1)-Mg(1) bond lengths are 3.87 Å. In the second K site, K(2) is bonded in a distorted q6 geometry to three equivalent K(1), three equivalent Ba(1), and three equivalent Mg(1) atoms. All K(2)-Ba(1) bond lengths are 3.87 Å. All K(2)-Mg(1) bond lengths are 3.93 Å. Ba(1) is bonded in a single-bond geometry to three equivalent K(2), four equivalent K(1), and one Mg(1) atom. The Ba(1)-Mg(1) bond length is 1.19 Å. Mg(1) is bonded in a single-bond geometry to three equivalent K(1), three equivalent K(2), and one Ba(1) atom.