data_KCaZrMn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.16
_cell_length_b   5.16
_cell_length_c   5.16
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KCaZrMn
_chemical_formula_sum   'K1 Ca1 Zr1 Mn1'
_cell_volume   97.32
_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
  Ca  Ca0  1  0.83  0.83  0.83  1.0
  Zr  Zr3  1  0.65  0.65  0.65  1.0
  Mn  Mn2  1  0.48  0.48  0.48  1.0

data_KCaZrMn
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.16
_cell_length_b   5.16
_cell_length_c   12.65
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   KCaZrMn
_chemical_formula_sum   'K3 Ca3 Zr3 Mn3'
_cell_volume   291.95
_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
  Ca  Ca1  3  0.0  0.0  0.17  1.0
  Zr  Zr2  3  0.0  0.0  0.35  1.0
  Mn  Mn3  3  0.0  0.0  0.52  1.0

K Ca Zr Mn
KCaZrMn crystallizes in the trigonal R3m space group. K(1) is bonded in a 7-coordinate geometry to one Ca(1), three equivalent Zr(1), and three equivalent Mn(1) atoms. The K(1)-Ca(1) bond length is 2.21 Å. All K(1)-Zr(1) bond lengths are 2.99 Å. All K(1)-Mn(1) bond lengths are 3.49 Å. Ca(1) is bonded to one K(1), one Zr(1), and three equivalent Mn(1) atoms to form distorted CaKZrMn3 trigonal bipyramids that share corners with six equivalent Ca(1)KZrMn3 trigonal bipyramids and edges with three equivalent Zr(1)K3CaMn trigonal bipyramids. The Ca(1)-Zr(1) bond length is 2.21 Å. All Ca(1)-Mn(1) bond lengths are 2.99 Å. Zr(1) is bonded to three equivalent K(1), one Ca(1), and one Mn(1) atom to form distorted ZrK3CaMn trigonal bipyramids that share corners with six equivalent Zr(1)K3CaMn trigonal bipyramids and edges with three equivalent Ca(1)KZrMn3 trigonal bipyramids. The Zr(1)-Mn(1) bond length is 2.21 Å. Mn(1) is bonded in a 7-coordinate geometry to three equivalent K(1), three equivalent Ca(1), and one Zr(1) atom.