# Na2K6Si46 clathrate type I with all the cages filled, corresponds to Weaire-Phelan foam structure
# The real crystal is Na8Si46, here for visualization effect one Na is replaced by K
data_Na8Si46
_journal_name_full               Chem.Mater.
_journal_page_first              1491
_journal_volume                  23
_journal_year                    2011
loop_
_publ_author_name
'Stefanoski, S.'
'Beekman, M.'
'Wong-Ng, W.'
'Zavalij, P.'
'Nolas, G. S.'
_chemical_formula_sum            Na8Si46
_symmetry_space_group_name_H-M   Pm-3n
_symmetry_int_tables_number      223
_cell_length_a                   10.1973(1)
_cell_length_b                   10.1973(1)
_cell_length_c                   10.1973(1)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_measurement_temperature    200
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
y,z,x
-y,-z,-x
z,x,y
-z,-x,-y
x,y,-z
-x,-y,z
y,z,-x
-y,-z,x
z,x,-y
-z,-x,y
y,-z,-x
-y,z,x
z,-x,-y
-z,x,y
-z,x,-y
z,-x,y
-x,y,-z
x,-y,z
-y,z,-x
y,-z,x
x,-y,-z
-x,y,z
y+1/2,x+1/2,z+1/2
-y+1/2,-x+1/2,-z+1/2
z+1/2,y+1/2,x+1/2
-z+1/2,-y+1/2,-x+1/2
x+1/2,z+1/2,y+1/2
-x+1/2,-z+1/2,-y+1/2
y+1/2,x+1/2,-z+1/2
-y+1/2,-x+1/2,z+1/2
z+1/2,y+1/2,-x+1/2
-z+1/2,-y+1/2,x+1/2
x+1/2,z+1/2,-y+1/2
-x+1/2,-z+1/2,y+1/2
-z+1/2,y+1/2,-x+1/2
z+1/2,-y+1/2,x+1/2
-x+1/2,z+1/2,-y+1/2
x+1/2,-z+1/2,y+1/2
x+1/2,-z+1/2,-y+1/2
-x+1/2,z+1/2,y+1/2
y+1/2,-x+1/2,-z+1/2
-y+1/2,x+1/2,z+1/2
z+1/2,-y+1/2,-x+1/2
-z+1/2,y+1/2,x+1/2
-y+1/2,x+1/2,-z+1/2
y+1/2,-x+1/2,z+1/2
loop_
_atom_site_label
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Na   2a 0 0 0
K    6d 0.5 0 0.25
Si1  6c 0.5 0.25 0
Si2 16i 0.184101(18) 0.184101(18) 0.184101(18)
Si3 24k 0.30782(3) 0.11728(3) 0
