data_KBaY4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.14
_cell_length_b   7.14
_cell_length_c   7.14
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KBaY4
_chemical_formula_sum   'K1 Ba1 Y4'
_cell_volume   257.8
_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  0.0  0.0  0.0  1.0
  Ba  Ba0  1  0.58  0.58  0.58  1.0
  Y  Y2  1  0.3  0.3  0.8  1.0
  Y  Y3  1  0.3  0.8  0.3  1.0
  Y  Y4  1  0.8  0.3  0.3  1.0
  Y  Y5  1  0.8  0.8  0.8  1.0

data_KBaY4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   7.14
_cell_length_b   7.14
_cell_length_c   17.5
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   KBaY4
_chemical_formula_sum   'K3 Ba3 Y12'
_cell_volume   773.39
_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  0.42  1.0
  Y  Y2  9  0.17  0.34  0.53  1.0
  Y  Y3  3  0.0  0.0  0.2  1.0

K Ba Y Y Y Y
KBaY4 crystallizes in the trigonal R3m space group. K(1) is bonded in a 4-coordinate geometry to one Y(2) and three equivalent Y(1) atoms. The K(1)-Y(2) bond length is 3.43 Å. All K(1)-Y(1) bond lengths are 3.11 Å. Ba(1) is bonded in a 3-coordinate geometry to one Y(2) and three equivalent Y(1) atoms. The Ba(1)-Y(2) bond length is 3.97 Å. All Ba(1)-Y(1) bond lengths are 2.83 Å. There are two inequivalent Y sites. In the first Y site, Y(2) is bonded in a 8-coordinate geometry to one K(1), one Ba(1), and six equivalent Y(1) atoms. All Y(2)-Y(1) bond lengths are 3.57 Å. In the second Y site, Y(1) is bonded in a distorted linear geometry to one K(1), one Ba(1), and two equivalent Y(2) atoms.