data_KZr2Si
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.12
_cell_length_b   5.12
_cell_length_c   5.12
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KZr2Si
_chemical_formula_sum   'K1 Zr2 Si1'
_cell_volume   94.73
_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  0.43  0.43  0.43  1.0
  Zr  Zr2  1  0.81  0.81  0.81  1.0
  Zr  Zr3  1  0.62  0.62  0.62  1.0
  Si  Si1  1  0.0  0.0  0.0  1.0

data_KZr2Si
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.12
_cell_length_b   5.12
_cell_length_c   12.53
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   KZr2Si
_chemical_formula_sum   'K3 Zr6 Si3'
_cell_volume   284.18
_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  0.57  1.0
  Zr  Zr1  3  0.0  0.0  0.19  1.0
  Zr  Zr2  3  0.0  0.0  0.38  1.0
  Si  Si3  3  0.0  0.0  0.0  1.0

K Zr Zr Si
K Zr Zr Si 0 3 o o + 0 3 o + o 0 3 + o o 0 1 - o o 0 1 o - o 0 1 o o - 0 2 o o o 1 2 o o o 1 3 + + + 2 3 + + o 2 3 + o + 2 3 o + + 
KZr2Si crystallizes in the trigonal R3m space group. K(1) is bonded in a 7-coordinate geometry to one Zr(2), three equivalent Zr(1), and three equivalent Si(1) atoms. The K(1)-Zr(2) bond length is 2.39 Å. All K(1)-Zr(1) bond lengths are 3.02 Å. All K(1)-Si(1) bond lengths are 3.18 Å. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 1-coordinate geometry to three equivalent K(1) and one Si(1) atom. The Zr(1)-Si(1) bond length is 2.39 Å. In the second Zr site, Zr(2) is bonded in a 1-coordinate geometry to one K(1) and three equivalent Si(1) atoms. All Zr(2)-Si(1) bond lengths are 3.02 Å. Si(1) is bonded in a 7-coordinate geometry to three equivalent K(1), one Zr(1), and three equivalent Zr(2) atoms.