data_KZrMn4
_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   KZrMn4
_chemical_formula_sum   'K1 Zr1 Mn4'
_cell_volume   90.82
_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  K0  1  0.0  0.0  0.0  1.0
  Zr  Zr5  1  0.35  0.35  0.35  1.0
  Mn  Mn1  1  0.45  0.45  0.68  1.0
  Mn  Mn2  1  0.45  0.68  0.45  1.0
  Mn  Mn3  1  0.68  0.45  0.45  1.0
  Mn  Mn4  1  0.68  0.68  0.68  1.0

data_KZrMn4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.05
_cell_length_b   5.05
_cell_length_c   12.36
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   KZrMn4
_chemical_formula_sum   'K3 Zr3 Mn12'
_cell_volume   272.46
_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  0.65  1.0
  Mn  Mn2  9  0.08  0.15  0.47  1.0
  Mn  Mn3  3  0.0  0.0  0.32  1.0

K Zr Mn Mn Mn Mn
K Zr Mn Mn Mn Mn 0 5 - - o 0 5 - o - 0 5 o - - 0 4 - - o 0 4 - o - 0 4 - o o 0 3 - - o 0 3 o - - 0 3 o - o 0 2 - o - 0 2 o - - 0 2 o o - 0 1 - o o 0 1 o - o 0 1 o o - 1 4 o o o 1 3 o o o 1 2 o o o 2 4 o o o 2 3 o o o 2 5 o o o 3 4 o o o 3 5 o o o 4 5 o o o 
KZrMn4 crystallizes in the trigonal R3m space group. K(1) is bonded in a 15-coordinate geometry to three equivalent Zr(1), three equivalent Mn(2), and nine equivalent Mn(1) atoms. All K(1)-Zr(1) bond lengths are 2.92 Å. All K(1)-Mn(2) bond lengths are 2.92 Å. There are six shorter (3.14 Å) and three longer (3.30 Å) K(1)-Mn(1) bond lengths. Zr(1) is bonded to three equivalent K(1), three equivalent Mn(2), and six equivalent Mn(1) atoms to form a mixture of distorted edge and corner-sharing ZrK3Mn9 cuboctahedra. All Zr(1)-Mn(2) bond lengths are 2.91 Å. There are three shorter (2.30 Å) and three longer (2.95 Å) Zr(1)-Mn(1) bond lengths. There are two inequivalent Mn sites. In the first Mn site, Mn(2) is bonded in a 9-coordinate geometry to three equivalent K(1), three equivalent Zr(1), and three equivalent Mn(1) atoms. All Mn(2)-Mn(1) bond lengths are 2.02 Å. In the second Mn site, Mn(1) is bonded in a 2-coordinate geometry to three equivalent K(1), two equivalent Zr(1), one Mn(2), and two equivalent Mn(1) atoms. Both Mn(1)-Mn(1) bond lengths are 1.17 Å.