data_global
_chemical_name_mineral 'Davyne'
loop_
_publ_author_name
'Bonaccorsi E'
'Merlino S'
'Pasero M'
_journal_name_full 'Neues Jahrbuch fur Mineralogie, Monatshefte'
_journal_volume 1990 
_journal_year 1990
_journal_page_first 97
_journal_page_last 112
_publ_section_title
;
 Davyne: its structural relationships with cancrinite and vishnevite
;
_database_code_amcsd 0014841
_chemical_compound_source 'Monte Somma, Vesuvius, Italy'
_chemical_formula_sum 'K.87 Na2.13 Ca Al3 Si3 S.333 O13.333 Cl1.333'
_cell_length_a 12.705
_cell_length_b 12.705
_cell_length_c 5.368
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 750.399
_exptl_crystal_density_diffrn      2.476
_symmetry_space_group_name_H-M 'P 63/m'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '-x+y,-x,1/2-z'
  'x-y,x,1/2+z'
  'y,-x+y,-z'
  '-y,x-y,z'
  'x,y,1/2-z'
  '-x,-y,1/2+z'
  'x-y,x,-z'
  '-x+y,-x,z'
  '-y,x-y,1/2-z'
  'y,-x+y,1/2+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
K   0.22170   0.11360   0.75000   0.29000   0.06100
NaK   0.22170   0.11360   0.75000   0.21000   0.06100
Na   0.15100   0.30970   0.25000   0.50000   0.05200
Ca   0.33333   0.66667   0.75000   1.00000   0.00990
Al   0.06910   0.40860   0.75000   1.00000   0.00620
Si   0.32840   0.40930   0.75000   1.00000   0.00450
S   0.00000   0.00000   0.25000   0.33333   0.05300
O1   0.21450   0.43070   0.75000   1.00000   0.01420
O2   0.10020   0.55670   0.75000   1.00000   0.01400
O3  -0.00870   0.32300   0.00840   1.00000   0.01480
Cl   0.31500   0.63720   0.25000   0.33333   0.03900
OA   0.04000   0.02000   0.02000   0.05556   0.09000
OB   0.07010   0.11320   0.37460   0.16667   0.09000
Cl*   0.04900   0.04000  -0.07500   0.05556   0.15600
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 0.08370 0.04020 0.07550 0.04240 0.00000 0.00000
NaK 0.08370 0.04020 0.07550 0.04240 0.00000 0.00000
Na 0.03440 0.10440 0.03810 0.05040 0.00000 0.00000
Ca 0.00930 0.00930 0.01110 0.00470 0.00000 0.00000
Al 0.00520 0.00570 0.00820 0.00300 0.00000 0.00000
Si 0.00460 0.00570 0.00340 0.00280 0.00000 0.00000
O1 0.00860 0.01610 0.02070 0.00820 0.00000 0.00000
O2 0.01430 0.00870 0.01960 0.00630 0.00000 0.00000
O3 0.01930 0.01390 0.01320 0.00980 0.00830 0.00400
Cl 0.05360 0.05010 0.00980 0.02340 0.00000 0.00000