data_KZr2Sn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.17
_cell_length_b   5.17
_cell_length_c   5.17
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KZr2Sn
_chemical_formula_sum   'K1 Zr2 Sn1'
_cell_volume   97.8
_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  Zr2  1  0.83  0.83  0.83  1.0
  Zr  Zr3  1  0.49  0.49  0.49  1.0
  Sn  Sn1  1  0.66  0.66  0.66  1.0

data_KZr2Sn
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.17
_cell_length_b   5.17
_cell_length_c   12.67
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   KZr2Sn
_chemical_formula_sum   'K3 Zr6 Sn3'
_cell_volume   293.39
_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  0.17  1.0
  Zr  Zr2  3  0.0  0.0  0.51  1.0
  Sn  Sn3  3  0.0  0.0  0.34  1.0

K Zr Zr Sn
KZr2Sn crystallizes in the trigonal R3m space group. K(1) is bonded to one Zr(1) and three equivalent Sn(1) atoms to form distorted KZrSn3 trigonal pyramids that share  a cornercorner with one Sn(1)K3Zr2 trigonal bipyramid and corners with six equivalent K(1)ZrSn3 trigonal pyramids. The K(1)-Zr(1) bond length is 2.17 Å. All K(1)-Sn(1) bond lengths are 2.99 Å. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a linear geometry to one K(1) and one Sn(1) atom. The Zr(1)-Sn(1) bond length is 2.17 Å. In the second Zr site, Zr(2) is bonded in a single-bond geometry to one Sn(1) atom. The Zr(2)-Sn(1) bond length is 2.17 Å. Sn(1) is bonded to three equivalent K(1), one Zr(1), and one Zr(2) atom to form distorted SnK3Zr2 trigonal bipyramids that share corners with six equivalent Sn(1)K3Zr2 trigonal bipyramids and  a cornercorner with one K(1)ZrSn3 trigonal pyramid.