data_KBaCl4
_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   KBaCl4
_chemical_formula_sum   'K1 Ba1 Cl4'
_cell_volume   173.51
_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  K5  1  0.0  0.0  0.0  1.0
  Ba  Ba0  1  0.21  0.21  0.21  1.0
  Cl  Cl1  1  0.32  0.32  0.53  1.0
  Cl  Cl2  1  0.32  0.53  0.32  1.0
  Cl  Cl3  1  0.53  0.32  0.32  1.0
  Cl  Cl4  1  0.53  0.53  0.53  1.0

data_KBaCl4
_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   KBaCl4
_chemical_formula_sum   'K3 Ba3 Cl12'
_cell_volume   520.52
_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  0.0  1.0
  Ba  Ba1  3  0.0  0.0  0.79  1.0
  Cl  Cl2  9  0.07  0.14  0.61  1.0
  Cl  Cl3  3  0.0  0.0  0.47  1.0

K Ba Cl Cl Cl Cl
K Ba Cl Cl Cl Cl 0 4 - o o 0 3 o - o 0 2 o o - 0 1 o o o 1 4 o o o 1 3 o o o 1 2 o o o 2 4 o o o 2 3 o o o 2 5 o o o 3 4 o o o 3 5 o o o 4 5 o o o 
KBaCl4 crystallizes in the trigonal R3m space group. K(1) is bonded in a trigonal non-coplanar geometry to one Ba(1) and three equivalent Cl(1) atoms. The K(1)-Ba(1) bond length is 3.27 Å. All K(1)-Cl(1) bond lengths are 3.00 Å. Ba(1) is bonded in a 10-coordinate geometry to one K(1), three equivalent Cl(2), and six equivalent Cl(1) atoms. All Ba(1)-Cl(2) bond lengths are 3.62 Å. There are three shorter (2.84 Å) and three longer (3.72 Å) Ba(1)-Cl(1) bond lengths. There are two inequivalent Cl sites. In the first Cl site, Cl(2) is bonded in a 6-coordinate geometry to three equivalent Ba(1) and three equivalent Cl(1) atoms. All Cl(2)-Cl(1) bond lengths are 2.26 Å. In the second Cl site, Cl(1) is bonded in a 4-coordinate geometry to one K(1), two equivalent Ba(1), one Cl(2), and two equivalent Cl(1) atoms. Both Cl(1)-Cl(1) bond lengths are 1.31 Å.