data_global
_chemical_name_mineral 'Davyne'
loop_
_publ_author_name
'Rozenberg K A'
'Rastsvetaeva R K'
'Chukanov N V'
_journal_name_full 'Crystallography Reports'
_journal_volume 54 
_journal_year 2009
_journal_page_first 793
_journal_page_last 799
_publ_section_title
;
 Crystal structures of oxalate-bearing cancrinite with an unusual
 arrangement of CO3 groups and sulfate-rich davyne
;
_database_code_amcsd 0012420
_chemical_compound_source 'Sar-e Sang mine, Badakhshan, Afghanistan'
_chemical_formula_sum 'Na2.61 Ca K.39 Si3 Al3 O14 Cl S.5'
_cell_length_a 12.773
_cell_length_b 12.773
_cell_length_c 5.334
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 753.650
_exptl_crystal_density_diffrn      2.450
_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
Na1   0.15790   0.31080   0.26800   0.50000   0.02500
Na2   0.11630   0.22920   0.26700   0.37000   0.04900
Ca   0.66667   0.33333   0.20420   1.00000   0.01100
K   0.11630   0.22920   0.26700   0.13000   0.04900
Si   0.08110   0.41140   0.74460   1.00000   0.00980
Al   0.33850   0.41020   0.74400   1.00000   0.00910
O1   0.21280   0.42530   0.70400   1.00000   0.01900
O2   0.10790   0.54900   0.73500   1.00000   0.01900
O3   0.02340   0.34490   0.00730   1.00000   0.01900
O4   0.32750   0.33580   0.02300   1.00000   0.01600
Cl   0.33333   0.66667   0.20790   1.00000   0.08500
S   0.00000   0.00000   0.26500   0.50000   0.01100
O5   0.06900   0.11000   0.14000   0.25000   0.05700
O6   0.03100   0.10900   0.38000   0.25000   0.04500
O7   0.00000   0.00000   0.51000   0.50000   0.06900