data_KZrCr4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.15
_cell_length_b   5.15
_cell_length_c   5.15
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KZrCr4
_chemical_formula_sum   'K1 Zr1 Cr4'
_cell_volume   96.5
_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  K4  1  0.0  0.0  0.0  1.0
  Zr  Zr5  1  0.82  0.82  0.82  1.0
  Cr  Cr0  1  0.72  0.72  0.56  1.0
  Cr  Cr1  1  0.72  0.56  0.72  1.0
  Cr  Cr2  1  0.56  0.72  0.72  1.0
  Cr  Cr3  1  0.56  0.56  0.56  1.0

data_KZrCr4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.15
_cell_length_b   5.15
_cell_length_c   12.61
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   KZrCr4
_chemical_formula_sum   'K3 Zr3 Cr12'
_cell_volume   289.5
_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
  Zr  Zr1  3  0.0  0.0  0.18  1.0
  Cr  Cr2  9  0.11  0.05  0.33  1.0
  Cr  Cr3  3  0.0  0.0  0.44  1.0

K Zr Cr Cr Cr Cr
K Zr Cr Cr Cr Cr 0 1 - - - 0 2 - - o 0 3 - o - 0 4 o - - 1 4 o o o 1 3 o o o 1 2 o o o 2 3 o o o 2 4 o o o 2 5 o o o 3 4 o o o 3 5 o o o 4 5 o o o 
KZrCr4 crystallizes in the trigonal R3m space group. K(1) is bonded in a trigonal pyramidal geometry to one Zr(1) and three equivalent Cr(1) atoms. The K(1)-Zr(1) bond length is 2.27 Å. All K(1)-Cr(1) bond lengths are 2.49 Å. Zr(1) is bonded in a 7-coordinate geometry to one K(1), three equivalent Cr(1), and three equivalent Cr(2) atoms. All Zr(1)-Cr(1) bond lengths are 1.98 Å. All Zr(1)-Cr(2) bond lengths are 3.11 Å. There are two inequivalent Cr sites. In the first Cr site, Cr(2) is bonded in a 6-coordinate geometry to three equivalent Zr(1) and three equivalent Cr(1) atoms. All Cr(2)-Cr(1) bond lengths are 1.46 Å. In the second Cr site, Cr(1) is bonded in a 5-coordinate geometry to one K(1), one Zr(1), one Cr(2), and two equivalent Cr(1) atoms. Both Cr(1)-Cr(1) bond lengths are 0.84 Å.