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 2
;
_database_code_amcsd 0005823
_chemical_compound_source 'Bancroft, Ontario, Canada'
_chemical_formula_sum 'K.8 Ca.04 Na3 Al3.79 Si4.21 O16'
_cell_length_a 9.985
_cell_length_b 9.985
_cell_length_c 8.372
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 722.863
_exptl_crystal_density_diffrn      2.657
_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   0.80000   0.02410
CaA   0.00000   0.00000   0.01170   0.04000   0.02410
NaB   0.99813   0.55455   0.51740   1.00000   0.02352
AlT1   0.66667   0.33333   0.21140   0.97000   0.01190
SiT1   0.66667   0.33333   0.21140   0.03000   0.01190
SiT2   0.33333   0.66667   0.32250   1.00000   0.01180
SiT3   0.75966   0.66575   0.33220   1.00000   0.01130
AlT4   0.09294   0.76047   0.20560   0.94000   0.01051
SiT4   0.09294   0.76047   0.20560   0.06000   0.01051
O1   0.37200   0.69400   0.50910   0.33333   0.03500
O2   0.71056   0.68338   0.51210   1.00000   0.02430
O3   0.17310   0.64970   0.26210   1.00000   0.03140
O4   0.65160   0.48890   0.27590   1.00000   0.02630
O5   0.93990   0.71370   0.33280   1.00000   0.01410
O6   0.73410   0.77640   0.21110   1.00000   0.01880
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 0.02040 0.02040 0.03160 0.01019 0.00000 0.00000
CaA 0.02040 0.02040 0.03160 0.01019 0.00000 0.00000
NaB 0.03120 0.02410 0.02040 0.01760 -0.00170 0.00020
AlT1 0.01080 0.01080 0.01420 0.00540 0.00000 0.00000
SiT1 0.01080 0.01080 0.01420 0.00540 0.00000 0.00000
SiT2 0.01230 0.01230 0.01100 0.00613 0.00000 0.00000
SiT3 0.01070 0.01090 0.01290 0.00580 0.00040 0.00030
AlT4 0.00820 0.00950 0.01270 0.00360 0.00010 -0.00010
SiT4 0.00820 0.00950 0.01270 0.00360 0.00010 -0.00010
O1 0.01700 0.07200 0.01200 0.02000 0.00700 0.02900
O2 0.01870 0.04620 0.01400 0.02080 -0.00120 0.00300
O3 0.01310 0.01190 0.06920 0.00640 -0.00580 0.00170
O4 0.01480 0.01130 0.05410 0.00760 -0.00830 -0.00780
O5 0.00900 0.01780 0.01610 0.00720 0.00040 -0.00120
O6 0.02230 0.02080 0.02020 0.01590 0.00350 0.00300