data_KBaNaMg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.26
_cell_length_b   6.26
_cell_length_c   6.26
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KBaNaMg
_chemical_formula_sum   'K1 Ba1 Na1 Mg1'
_cell_volume   173.83
_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  0.43  0.43  0.43  1.0
  Ba  Ba0  1  0.64  0.64  0.64  1.0
  Na  Na3  1  0.0  0.0  0.0  1.0
  Mg  Mg2  1  0.21  0.21  0.21  1.0

data_KBaNaMg
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.26
_cell_length_b   6.26
_cell_length_c   15.34
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   KBaNaMg
_chemical_formula_sum   'K3 Ba3 Na3 Mg3'
_cell_volume   521.48
_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  0.57  1.0
  Ba  Ba1  3  0.0  0.0  0.36  1.0
  Na  Na2  3  0.0  0.0  0.0  1.0
  Mg  Mg3  3  0.0  0.0  0.79  1.0

K Ba Na Mg
K Ba Na Mg 0 3 o o o 0 3 o o + 0 3 + o o 0 3 o + o 0 1 o - o 0 1 - o o 0 1 o o - 0 1 o o o 0 2 o o + 0 2 o + o 0 2 + o o 1 3 o o + 1 3 o + o 1 3 + o o 1 2 o + + 1 2 + o + 1 2 + + o 2 3 o - o 2 3 - o o 2 3 o o - 2 3 o o o 
KNaBaMg crystallizes in the trigonal R3m space group. K(1) is bonded in a 11-coordinate geometry to three equivalent Na(1), four equivalent Ba(1), and four equivalent Mg(1) atoms. All K(1)-Na(1) bond lengths are 3.91 Å. There is one shorter (3.30 Å) and three longer (4.05 Å) K(1)-Ba(1) bond lengths. There is one shorter (3.30 Å) and three longer (4.05 Å) K(1)-Mg(1) bond lengths. Na(1) is bonded in a distorted single-bond geometry to three equivalent K(1), three equivalent Ba(1), and one Mg(1) atom. All Na(1)-Ba(1) bond lengths are 3.63 Å. The Na(1)-Mg(1) bond length is 3.30 Å. Ba(1) is bonded in a 10-coordinate geometry to four equivalent K(1), three equivalent Na(1), and three equivalent Mg(1) atoms. All Ba(1)-Mg(1) bond lengths are 3.91 Å. Mg(1) is bonded in a distorted linear geometry to four equivalent K(1), one Na(1), and three equivalent Ba(1) atoms.