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 3
;
_database_code_amcsd 0005824
_chemical_compound_source 'Monte Somma, Italy'
_chemical_formula_sum 'K.88 (Na2.94 Ca.06) Al3.93 Si4.04 Fe.03 O16'
_cell_length_a 9.9979
_cell_length_b 9.9979
_cell_length_c 8.3852
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 725.875
_exptl_crystal_density_diffrn      2.661
_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   0.88000   0.02170
NaB   0.99817   0.55432   0.51790   0.98000   0.02255
CaB   0.99817   0.55432   0.51790   0.02000   0.02255
AlT1   0.66667   0.33333   0.21180   0.99000   0.01030
SiT1   0.66667   0.33333   0.21180   0.01000   0.01030
SiT2   0.33333   0.66667   0.32226   1.00000   0.01048
SiT3   0.75948   0.66603   0.33221   1.00000   0.00994
AlT4   0.09289   0.76022   0.20557   0.98000   0.00960
SiT4   0.09289   0.76022   0.20557   0.01000   0.00960
FeT4   0.09289   0.76022   0.20557   0.01000   0.00960
O(1)   0.36980   0.70210   0.50990   0.33333   0.02730
O(2)   0.71021   0.68420   0.51110   1.00000   0.02174
O(3)   0.17348   0.64926   0.26160   1.00000   0.02900
O(4)   0.65115   0.48976   0.27570   1.00000   0.02510
O(5)   0.94001   0.71420   0.33410   1.00000   0.01460
O(6)   0.73421   0.77705   0.21090   1.00000   0.01670
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 0.01841 0.01841 0.02830 0.00920 0.00000 0.00000
NaB 0.03050 0.02300 0.01900 0.01703 -0.00110 0.00080
CaB 0.03050 0.02300 0.01900 0.01703 -0.00110 0.00080
AlT1 0.00980 0.00980 0.01130 0.00491 0.00000 0.00000
SiT1 0.00980 0.00980 0.01130 0.00491 0.00000 0.00000
SiT2 0.01035 0.01035 0.01070 0.00517 0.00000 0.00000
SiT3 0.00933 0.00965 0.01170 0.00538 -0.00010 -0.00061
AlT4 0.00810 0.00850 0.01170 0.00376 0.00030 -0.00020
SiT4 0.00810 0.00850 0.01170 0.00376 0.00030 -0.00020
FeT4 0.00810 0.00850 0.01170 0.00376 0.00030 -0.00020
O(1) 0.02700 0.04300 0.00880 0.01520 -0.00100 0.00100
O(2) 0.01780 0.04160 0.01120 0.01890 0.00090 0.00110
O(3) 0.00960 0.01240 0.06570 0.00600 -0.00420 0.00320
O(4) 0.01330 0.00970 0.05310 0.00620 -0.00610 -0.00830
O(5) 0.00980 0.01890 0.01510 0.00730 0.00110 -0.00080
O(6) 0.02200 0.01720 0.01750 0.01470 0.00360 0.00400