data_global
_chemical_name_mineral 'Davyne'
loop_
_publ_author_name
'Hassan I'
'Grundy H D'
_journal_name_full 'The Canadian Mineralogist'
_journal_volume 28 
_journal_year 1990
_journal_page_first 341
_journal_page_last 349
_publ_section_title
;
 Structure of davyne and implications for stacking faults
 Sample 1469
;
_database_code_amcsd 0005241
_chemical_formula_sum 'O13.72 Si3 Al3 Cl Ca.97 Na1.53 K1.29 S.25'
_cell_length_a 12.793
_cell_length_b 12.793
_cell_length_c 5.367
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 760.689
_exptl_crystal_density_diffrn      2.413
_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
O1   0.21280   0.42660   0.72840   1.00000 ?
O2   0.10450   0.55880   0.74790   1.00000 ?
O3   0.00040   0.33000   0.02030   1.00000 ?
O4   0.32050   0.33830   0.00280   1.00000 ?
SiT1   0.32890   0.41010   0.75000   1.00000 ?
AlT2   0.07040   0.40990   0.75080   1.00000 ?
Cl   0.66667   0.33333   0.73220   1.00000 ?
Ca   0.66667   0.33333   0.22870   0.97000 ?
Na   0.15180   0.31090   0.27160   0.51000 ?
K   0.11060   0.22640   0.25640   0.43000 ?
O51  -0.05110   0.04620   0.13840   0.23000   0.07070
O52   0.05910   0.11480   0.36190   0.25000   0.04480
S   0.00000   0.00000   0.27080   0.25000 ?
O5   0.00000   0.00000   0.49640   0.28000   0.07230
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
O1 0.00930 0.02200 0.03380 0.01110 0.00090 0.00430
O2 0.01570 0.00830 0.02240 0.00800 0.00020 -0.00130
O3 0.02240 0.01830 0.01470 0.01390 0.01240 0.00810
O4 0.01430 0.02210 0.01430 0.00650 -0.00270 0.00810
SiT1 0.00390 0.00540 0.00490 0.00290 0.00010 0.00130
AlT2 0.00380 0.00510 0.00590 0.00250 -0.00050 0.00000
Cl 0.13140 0.13140 0.01720 0.06570 0.00000 0.00000
Ca 0.01140 0.01140 0.02210 0.00570 0.00000 0.00000
Na 0.05070 0.16000 0.03550 0.08260 -0.00190 -0.00830
K 0.02430 0.04700 0.06330 0.02320 -0.00070 0.00290
S 0.01560 0.01560 0.05790 0.00780 0.00000 0.00000