data_global
_chemical_name_mineral 'Wenkite'
loop_
_publ_author_name
'Wenk H R'
_journal_name_full 'Zeitschrift fur Kristallographie'
_journal_volume 137 
_journal_year 1973
_journal_page_first 113
_journal_page_last 126
_publ_section_title
;
 The structure of wenkite
;
_database_code_amcsd 0010743
_chemical_compound_source 'Cava Mergozzoni, Candoglia, Norvara, Italy'
_chemical_formula_sum 'Ba3.96 Ca4.92 Al13.018 Si6.982 O51.74 S3 H2.48'
_cell_length_a 13.515
_cell_length_b 13.515
_cell_length_c 7.465
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 1180.844
_exptl_crystal_density_diffrn      3.115
_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   0.01500   0.48000   0.01520
Ba2   0.39270   0.00000   0.02120   0.50000   0.01330
Ca   0.22430  -0.27530   0.48800   0.41000   0.02280
Al1   0.13780  -0.30060   0.00000   0.65100   0.00849
Si1   0.13780  -0.30060   0.00000   0.34900   0.00849
Al2   0.33333  -0.33333   0.10300   0.32500   0.00507
Si2   0.33333  -0.33333   0.10300   0.17500   0.00507
Al3   0.13330  -0.13350   0.28200   0.65100   0.00950
Si3   0.13330  -0.13350   0.28200   0.34900   0.00950
O1   0.00000  -0.40000   0.00000   1.00000   0.02406
O2   0.20700  -0.37600   0.00000   1.00000   0.01773
O3   0.21600   0.00000   0.20800   1.00000   0.01773
O4   0.17900  -0.21500   0.18200   1.00000   0.02280
O5   0.00000  -0.17100   0.21900   1.00000   0.01900
O-H6   0.33333   0.66667   0.32000   0.50000   0.01267
O7   0.15000  -0.14400   0.50000   1.00000   0.01646
S1   0.48310   0.00000   0.50000   1.00000   0.01900
O8   0.43000   0.00000   0.32700   0.50000   0.08739
O9   0.49300  -0.40600   0.39400   0.50000   0.07346
O10   0.00000  -0.40800   0.50000   0.50000   0.06333
Wat   0.00000   0.00000   0.50000   0.24000 ?
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 0.01457 0.01457 0.02936 0.00729 0.00000 0.00000
Ba2 0.01388 0.01388 0.04206 0.00694 0.00000 0.00000
Ca 0.03470 0.02290 0.03105 0.02082 0.00000 0.00000