data_global
_chemical_name_mineral 'Heklaite'
loop_
_publ_author_name
'Fischer J'
'Kramer V'
_journal_name_full 'Materials Research Bulletin'
_journal_volume 26 
_journal_year 1991
_journal_page_first 925
_journal_page_last 930
_publ_section_title
;
 Crystal structure of KNaSiF_6_
;
_database_code_amcsd 0014361
_chemical_compound_source 'Synthetic'
_chemical_formula_sum 'K Na Si F6'
_cell_length_a 9.3246
_cell_length_b 5.4992
_cell_length_c 9.7892
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 501.969
_exptl_crystal_density_diffrn      2.702
_symmetry_space_group_name_H-M 'P n m a'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  'x,1/2-y,z'
  '-x,1/2+y,-z'
  '1/2-x,1/2+y,1/2+z'
  '1/2+x,1/2-y,1/2-z'
  '1/2+x,y,1/2-z'
  '1/2-x,-y,1/2+z'
  '-x,-y,-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
K   0.51360   0.25000   0.17980
Na   0.37180   0.25000   0.55960
Si   0.22900   0.25000   0.92060
F1   0.32740   0.46600   0.99410
F2   0.12540   0.03670   0.85480
F3   0.12440   0.25000   0.06010
F4   0.33130   0.25000   0.78430
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
K 0.03160 0.02770 0.02160 0.00000 0.00280 0.00000
Na 0.03640 0.02320 0.02790 0.00000 0.00250 0.00000
Si 0.01920 0.01620 0.01910 0.00000 0.00090 0.00000
F1 0.06600 0.03500 0.05270 -0.02180 -0.02190 0.00200
F2 0.08920 0.05430 0.06580 -0.03640 -0.03810 -0.00160
F3 0.04800 0.12520 0.04260 0.00000 0.02600 0.00000
F4 0.06900 0.11620 0.03420 0.00000 0.02610 0.00000