data_KZrCo4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.05
_cell_length_b   5.05
_cell_length_c   5.05
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KZrCo4
_chemical_formula_sum   'K1 Zr1 Co4'
_cell_volume   91.3
_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  0.79  0.79  0.79  1.0
  Co  Co0  1  0.69  0.69  0.45  1.0
  Co  Co1  1  0.69  0.45  0.69  1.0
  Co  Co2  1  0.45  0.69  0.69  1.0
  Co  Co3  1  0.45  0.45  0.45  1.0

data_KZrCo4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.05
_cell_length_b   5.05
_cell_length_c   12.38
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   KZrCo4
_chemical_formula_sum   'K3 Zr3 Co12'
_cell_volume   273.91
_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  0.21  1.0
  Co  Co2  9  0.16  0.08  0.39  1.0
  Co  Co3  3  0.0  0.0  0.55  1.0

K Zr Co Co Co Co
K Zr Co Co Co Co 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 
KZrCo4 crystallizes in the trigonal R3m space group. K(1) is bonded in a 3-coordinate geometry to four equivalent Zr(1), three equivalent Co(1), and three equivalent Co(2) atoms. There is one shorter (2.64 Å) and three longer (3.28 Å) K(1)-Zr(1) bond lengths. All K(1)-Co(1) bond lengths are 2.31 Å. All K(1)-Co(2) bond lengths are 3.28 Å. Zr(1) is bonded in a 13-coordinate geometry to four equivalent K(1), three equivalent Co(2), and six equivalent Co(1) atoms. All Zr(1)-Co(2) bond lengths are 2.92 Å. There are three shorter (2.25 Å) and three longer (2.98 Å) Zr(1)-Co(1) bond lengths. There are two inequivalent Co sites. In the first Co site, Co(2) is bonded in a 9-coordinate geometry to three equivalent K(1), three equivalent Zr(1), and three equivalent Co(1) atoms. All Co(2)-Co(1) bond lengths are 2.10 Å. In the second Co site, Co(1) is bonded in a 4-coordinate geometry to one K(1), two equivalent Zr(1), one Co(2), and two equivalent Co(1) atoms. Both Co(1)-Co(1) bond lengths are 1.21 Å.