data_K2YBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.47
_cell_length_b   6.47
_cell_length_c   6.47
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2YBr
_chemical_formula_sum   'K2 Y1 Br1'
_cell_volume   191.25
_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  0.86  0.86  0.86  1.0
  K  K2  1  0.29  0.29  0.29  1.0
  Y  Y3  1  0.57  0.57  0.57  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_K2YBr
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.47
_cell_length_b   6.47
_cell_length_c   15.84
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   K2YBr
_chemical_formula_sum   'K6 Y3 Br3'
_cell_volume   573.74
_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  0.14  1.0
  K  K1  3  0.0  0.0  0.71  1.0
  Y  Y2  3  0.0  0.0  0.43  1.0
  Br  Br3  3  0.0  0.0  0.0  1.0

K K Y Br
K2YBr is Heusler structured and crystallizes in the trigonal R3m space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a single-bond geometry to four equivalent Y(1) and one Br(1) atom. There are three shorter (3.81 Å) and one longer (4.54 Å) K(1)-Y(1) bond length. The K(1)-Br(1) bond length is 2.23 Å. In the second K site, K(2) is bonded in a 6-coordinate geometry to four equivalent Y(1) and three equivalent Br(1) atoms. There are three shorter (3.81 Å) and one longer (4.54 Å) K(2)-Y(1) bond length. All K(2)-Br(1) bond lengths are 3.81 Å. Y(1) is bonded to four equivalent K(1) and four equivalent K(2) atoms to form distorted edge-sharing YK8 hexagonal bipyramids. Br(1) is bonded in a single-bond geometry to one K(1) and three equivalent K(2) atoms.