data_KZr4Fe
_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   KZr4Fe
_chemical_formula_sum   'K1 Zr4 Fe1'
_cell_volume   144.9
_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  0.0  0.0  0.0  1.0
  Zr  Zr2  1  0.18  0.18  0.16  1.0
  Zr  Zr3  1  0.18  0.16  0.18  1.0
  Zr  Zr4  1  0.16  0.18  0.18  1.0
  Zr  Zr5  1  0.16  0.16  0.16  1.0
  Fe  Fe0  1  0.25  0.25  0.25  1.0

data_KZr4Fe
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.9
_cell_length_b   5.9
_cell_length_c   14.44
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   KZr4Fe
_chemical_formula_sum   'K3 Zr12 Fe3'
_cell_volume   434.7
_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  9  0.01  0.01  0.83  1.0
  Zr  Zr2  3  0.0  0.0  0.84  1.0
  Fe  Fe3  3  0.0  0.0  0.75  1.0

K Zr Zr Zr Zr Fe
K Zr Zr Zr Zr Fe 0 4 o o o 0 3 o o o 0 2 o o o 0 1 o o o 1 2 o o o 1 3 o o o 1 4 o o o 1 5 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 
KZr4Fe crystallizes in the trigonal R3m space group. K(1) is bonded to one Zr(2) and three equivalent Fe(1) atoms to form corner-sharing KZrFe3 tetrahedra. The K(1)-Zr(2) bond length is 2.28 Å. All K(1)-Fe(1) bond lengths are 3.60 Å. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 2-coordinate geometry to one Zr(2), two equivalent Zr(1), and one Fe(1) atom. The Zr(1)-Zr(2) bond length is 0.23 Å. Both Zr(1)-Zr(1) bond lengths are 0.13 Å. The Zr(1)-Fe(1) bond length is 1.17 Å. In the second Zr site, Zr(2) is bonded in a 4-coordinate geometry to one K(1) and three equivalent Zr(1) atoms. Fe(1) is bonded in a 6-coordinate geometry to three equivalent K(1) and three equivalent Zr(1) atoms.