data_global
_chemical_name_mineral 'Nepheline'
loop_
_publ_author_name
'Tait K T'
'Sokolova E V'
'Hawthorne F C'
'Khomyakov A P'
_journal_name_full 'The Canadian Mineralogist'
_journal_volume 41 
_journal_year 2003
_journal_page_first 61
_journal_page_last 70
_publ_section_title
;
 The crystal chemistry of nepheline
 Note: sample 1
;
_database_code_amcsd 0005822
_chemical_compound_source 'Khibina-Lovozero complex, Kola peninsula, Russia'
_chemical_formula_sum 'K.955 Na3 Al3.88 Si4.08 Fe.04 O16'
_cell_length_a 9.9995
_cell_length_b 9.9995
_cell_length_c 8.384
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 726.003
_exptl_crystal_density_diffrn      2.671
_symmetry_space_group_name_H-M 'P 63'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  'x-y,x,1/2+z'
  '-y,x-y,z'
  '-x,-y,1/2+z'
  '-x+y,-x,z'
  'y,-x+y,1/2+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
KA   0.00000   0.00000   0.01170   0.95500   0.02164
NaB   0.99905   0.55466   0.51780   1.00000   0.02311
AlT1   0.66667   0.33333   0.21210   0.97000   0.01011
SiT1   0.66667   0.33333   0.21210   0.02000   0.01011
FeT1   0.66667   0.33333   0.21210   0.01000   0.01011
SiT2   0.33333   0.66667   0.32220   1.00000   0.01037
SiT3   0.75946   0.66605   0.33229   1.00000   0.00985
AlT4   0.09249   0.75965   0.20566   0.97000   0.00899
SiT4   0.09249   0.75965   0.20566   0.02000   0.00899
FeT4   0.09249   0.75965   0.20566   0.01000   0.00899
O1   0.36970   0.69600   0.51030   0.33333   0.02700
O2   0.71067   0.68560   0.51130   1.00000   0.02036
O3   0.17280   0.64840   0.26100   1.00000   0.02740
O4   0.65160   0.48999   0.27660   1.00000   0.02400
O5   0.94000   0.71478   0.33460   1.00000   0.01360
O6   0.73563   0.77827   0.21100   1.00000   0.01660
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
KA 0.01898 0.01898 0.02700 0.00949 0.00000 0.00000
NaB 0.03110 0.02380 0.01930 0.01740 -0.00130 0.00100
AlT1 0.00960 0.00960 0.01120 0.00478 0.00000 0.00000
SiT1 0.00960 0.00960 0.01120 0.00478 0.00000 0.00000
FeT1 0.00960 0.00960 0.01120 0.00478 0.00000 0.00000
SiT2 0.01010 0.01010 0.01090 0.00506 0.00000 0.00000
SiT3 0.00910 0.00960 0.01150 0.00510 -0.00010 -0.00020
AlT4 0.00770 0.00840 0.01070 0.00380 0.00010 -0.00010
SiT4 0.00770 0.00840 0.01070 0.00380 0.00010 -0.00010
FeT4 0.00770 0.00840 0.01070 0.00380 0.00010 -0.00010
O1 0.01700 0.04900 0.00910 0.01300 0.00200 0.00500
O2 0.01700 0.03840 0.01070 0.01760 -0.00070 -0.00030
O3 0.01110 0.01040 0.06180 0.00630 -0.00420 0.00300
O4 0.01400 0.01050 0.04840 0.00750 -0.00610 -0.00860
O5 0.00970 0.01740 0.01330 0.00650 0.00010 -0.00140
O6 0.02110 0.01630 0.01850 0.01380 0.00260 0.00410