data_global
_chemical_name_mineral 'Wenkite'
loop_
_publ_author_name
'Merlino S'
_journal_name_full 'Acta Crystallographica, Section B'
_journal_volume 30 
_journal_year 1974
_journal_page_first 1262
_journal_page_last 1266
_publ_section_title
;
 The crystal structure of wenkite
;
_database_code_amcsd 0009505
_chemical_compound_source 'Candoglia, Italy'
_chemical_formula_sum '(Ba3.5 K.5) (Ca5.5 Na.5) Si11 Al9 S3 O55 H2'
_cell_length_a 13.511
_cell_length_b 13.511
_cell_length_c 7.462
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 1179.671
_exptl_crystal_density_diffrn      3.184
_symmetry_space_group_name_H-M 'P -6 2 m'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '-x,-x+y,z'
  '-x+y,-x,-z'
  'y,x,-z'
  '-y,x-y,z'
  'x-y,-y,z'
  'x,y,-z'
  '-x,-x+y,-z'
  '-x+y,-x,z'
  'y,x,z'
  '-y,x-y,-z'
  'x-y,-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
Ba1   0.00000   0.00000   0.50000   0.87500 ?
K1   0.00000   0.00000   0.50000   0.12500 ?
Ba2   0.39320   0.00000   0.50000   0.87500 ?
K2   0.39320   0.00000   0.50000   0.12500 ?
Ca1   0.49880   0.27430   0.00000   0.91670 ?
Na1   0.49880   0.27430   0.00000   0.08330 ?
Si1   0.26660   0.13360   0.21780   0.60000   0.01013
Al1   0.26660   0.13360   0.21780   0.40000   0.01013
Si2   0.43800   0.30080   0.50000   0.56000   0.00507
Al2   0.43800   0.30080   0.50000   0.44000   0.00507
Si3   0.66667   0.33333   0.39700   0.11000   0.00507
Al3   0.66667   0.33333   0.39700   0.39000   0.00507
S   0.52000   0.52000   0.00000   1.00000   0.01646
O1   0.29600   0.14500   0.00000   1.00000   0.00253
O2   0.39200   0.21500   0.31700   1.00000   0.01773
O3   0.21600   0.00000   0.29400   1.00000   0.01013
O4   0.17000   0.17000   0.27500   1.00000   0.01267
O5   0.39900   0.39900   0.50000   1.00000   0.02786
O6   0.58000   0.37800   0.50000   1.00000   0.01646
O7   0.66667   0.33333   0.17000   0.50000   0.03800
O-H7   0.66667   0.33333   0.17000   0.50000   0.03800
O8   0.42100   0.40200  -0.04900   0.25000   0.01140
O9   0.49200   0.60600   0.07400   0.25000   0.03293
O10   0.59900   0.55300  -0.15800   0.25000   0.02026
O11   0.59100   0.49900   0.15400   0.25000   0.03673
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
Ba1 0.02913 0.02913 0.01918 0.01457 0.00000 0.00000
K1 0.02913 0.02913 0.01918 0.01457 0.00000 0.00000
Ba2 0.01040 0.01665 0.03836 0.00520 0.00000 0.00000
K2 0.01040 0.01665 0.03836 0.00520 0.00000 0.00000
Ca1 0.01734 0.02566 0.04372 0.00694 0.00000 0.00000
Na1 0.01734 0.02566 0.04372 0.00694 0.00000 0.00000