data_CsKCr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.34
_cell_length_b   6.34
_cell_length_c   6.34
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CsKCr2
_chemical_formula_sum   'Cs1 K1 Cr2'
_cell_volume   180.02
_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
  Cs  Cs2  1  0.48  0.48  0.48  1.0
  K  K3  1  0.0  0.0  0.0  1.0
  Cr  Cr0  1  0.72  0.72  0.72  1.0
  Cr  Cr1  1  0.24  0.24  0.24  1.0

data_CsKCr2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.34
_cell_length_b   6.34
_cell_length_c   15.52
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CsKCr2
_chemical_formula_sum   'Cs3 K3 Cr6'
_cell_volume   540.06
_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
  Cs  Cs0  3  0.0  0.0  0.52  1.0
  K  K1  3  0.0  0.0  0.0  1.0
  Cr  Cr2  3  0.0  0.0  0.28  1.0
  Cr  Cr3  3  0.0  0.0  0.76  1.0

Cs K Cr Cr
CsKCr2 is Heusler structured and crystallizes in the trigonal R3m space group. Cs(1) is bonded in a body-centered cubic geometry to four equivalent Cr(1) and four equivalent Cr(2) atoms. There is one shorter (3.74 Å) and three longer (3.93 Å) Cs(1)-Cr(1) bond lengths. There is one shorter (3.74 Å) and three longer (3.93 Å) Cs(1)-Cr(2) bond lengths. K(1) is bonded in a 7-coordinate geometry to three equivalent Cr(1) and four equivalent Cr(2) atoms. All K(1)-Cr(1) bond lengths are 3.76 Å. There is one shorter (3.74 Å) and three longer (3.93 Å) K(1)-Cr(2) bond lengths. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to four equivalent Cs(1) and three equivalent K(1) atoms to form a mixture of distorted corner and edge-sharing CrCs4K3 hexagonal pyramids. In the second Cr site, Cr(2) is bonded in a body-centered cubic geometry to four equivalent Cs(1) and four equivalent K(1) atoms.