data_global
_chemical_name_mineral 'Fedorite'
loop_
_publ_author_name
'Mitchell R H'
'Burns P C'
_journal_name_full 'The Canadian Mineralogist'
_journal_volume 39 
_journal_year 2001
_journal_page_first 769
_journal_page_last 777
_publ_section_title
;
 The structure of fedorite: A re-appraisal
;
_database_code_amcsd 0005719
_chemical_compound_source 'Turiy complex, Kola Peninsula, Russia'
_chemical_formula_sum 'Ca4.03 Na4.51 Si16 O41.7 F2 K.8 H7.4'
_cell_length_a 9.6300
_cell_length_b 9.6392
_cell_length_c 12.6118
_cell_angle_alpha 102.422
_cell_angle_beta 96.227
_cell_angle_gamma 119.888
_cell_volume 958.542
_exptl_crystal_density_diffrn      2.527
_symmetry_space_group_name_H-M 'P -1'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '-x,-y,-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Ca1   0.00000   0.00000  -0.50000   0.05000   0.01510
Na1   0.00000   0.00000  -0.50000   0.95000   0.01510
Ca2   0.42190   0.28420  -0.49070   0.51000   0.01450
Na2   0.42190   0.28420  -0.49070   0.49000   0.01450
Ca3   0.71140   0.14770  -0.49930   0.79000   0.01250
Na3   0.71140   0.14770  -0.49930   0.21000   0.01250
Ca4   0.14890  -0.56670  -0.48450   0.69000   0.01310
Na4   0.14890  -0.56670  -0.48450   0.31000   0.01310
Si1   0.28400  -0.39750  -0.13070   1.00000   0.01140
Si2   0.13930  -0.25730  -0.27080   1.00000   0.01160
Si3   0.76790   0.49670  -0.27360   1.00000   0.01170
Si4   0.26400   0.10920  -0.27180   1.00000   0.01260
Si5   0.02050   0.24220  -0.26850   1.00000   0.01180
Si6   0.39020  -0.26340  -0.86260   1.00000   0.01120
Si7   0.65190  -0.00400  -0.27100   1.00000   0.01170
Si8   0.52780  -0.37310  -0.26810   1.00000   0.01230
O1   0.70430   0.38620  -0.40100   1.00000   0.02040
O2   0.13230  -0.32900  -0.39720   1.00000   0.01970
O3   0.27940   0.08320  -0.39660   1.00000   0.02270
O4   0.42070  -0.47260  -0.39310   1.00000   0.03010
O5  -0.01490  -0.75120  -0.39180   1.00000   0.02530
O6   0.57130  -0.04270  -0.39760   1.00000   0.02200
O7   0.85240   0.12110  -0.23420   1.00000   0.01830
O8   0.67590   0.59500  -0.23800   1.00000   0.01780
O9   0.19390  -0.06140  -0.23500   1.00000   0.01670
O10   0.62420  -0.17040  -0.24160   1.00000   0.02030
O11   0.43810   0.25040  -0.17840   1.00000   0.01540
O12   0.58430   0.08000  -0.18270   1.00000   0.01690
O13   0.42620  -0.41820  -0.17350   1.00000   0.02170
O14   0.26510  -0.26550  -0.18110   1.00000   0.01920
O15  -0.03880  -0.35130  -0.24120   1.00000   0.01910
O16   0.11140   0.42260  -0.17180   1.00000   0.01970
O17   0.13240   0.16330  -0.25000   1.00000   0.02140
O18   0.75250   0.39240  -0.18540   1.00000   0.01910
O19   0.33390  -0.32760   0.00350   1.00000   0.02640
F1  -0.15920  -0.20460  -0.41710   1.00000   0.02810
NaA1  -0.08200  -0.10330  -0.21280   0.77000   0.03020
KA1a  -0.05550  -0.07180  -0.13590   0.15000   0.08530
KA2   0.67050  -0.01820   0.00020   0.25000   0.07270
Wat1   0.98260   0.31810   0.00380   0.69000   0.04850
Wat2   0.70090  -0.32740   0.00150   0.66000   0.07360
Wat3   0.00000   0.00000   0.00000   1.00000   0.13170