data_KY2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.9
_cell_length_b   5.9
_cell_length_c   5.9
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KY2Cl
_chemical_formula_sum   'K1 Y2 Cl1'
_cell_volume   145.41
_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  0.09  0.09  0.09  1.0
  Y  Y2  1  0.17  0.17  0.17  1.0
  Y  Y3  1  0.26  0.26  0.26  1.0
  Cl  Cl0  1  0.0  0.0  0.0  1.0

data_KY2Cl
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.9
_cell_length_b   5.9
_cell_length_c   14.46
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   KY2Cl
_chemical_formula_sum   'K3 Y6 Cl3'
_cell_volume   436.22
_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  0.91  1.0
  Y  Y1  3  0.0  0.0  0.74  1.0
  Y  Y2  3  0.0  0.0  0.83  1.0
  Cl  Cl3  3  0.0  0.0  0.0  1.0

K Y Y Cl
K Y Y Cl 0 3 o o o 0 1 o o o 1 2 o o o 
KY2Cl crystallizes in the trigonal R3m space group. K(1) is bonded in a distorted linear geometry to one Y(1) and one Cl(1) atom. The K(1)-Y(1) bond length is 1.26 Å. The K(1)-Cl(1) bond length is 1.26 Å. There are two inequivalent Y sites. In the first Y site, Y(1) is bonded in a linear geometry to one K(1) and one Y(2) atom. The Y(1)-Y(2) bond length is 1.26 Å. In the second Y site, Y(2) is bonded to one Y(1) and three equivalent Cl(1) atoms to form corner-sharing YYCl3 tetrahedra. All Y(2)-Cl(1) bond lengths are 3.57 Å. Cl(1) is bonded in a single-bond geometry to one K(1) and three equivalent Y(2) atoms.