data_global
_chemical_name_mineral 'Kuzelite'
loop_
_publ_author_name
'Allmann R'
_journal_name_full 'Neues Jahrbuch fur Mineralogie, Monatshefte'
_journal_volume 1977 
_journal_year 1977
_journal_page_first 136
_journal_page_last 144
_publ_section_title
;
 Refinement of the hybrid layer structure [Ca2Al(OH)6]+*[1/2SO4*3H2O]-
 Note: z(Wat1) adjusted to match reported bond lengths
;
_database_code_amcsd 0014757
_chemical_formula_sum 'Ca2 Al O11 H12 S.5'
_cell_length_a 5.7586
_cell_length_b 5.7586
_cell_length_c 26.7946
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 769.505
_exptl_crystal_density_diffrn      2.015
_symmetry_space_group_name_H-M 'R -3'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '2/3+x,1/3+y,1/3+z'
  '1/3+x,2/3+y,2/3+z'
  'y,-x+y,-z'
  '2/3+y,1/3-x+y,1/3-z'
  '1/3+y,2/3-x+y,2/3-z'
  '-x+y,-x,z'
  '2/3-x+y,1/3-x,1/3+z'
  '1/3-x+y,2/3-x,2/3+z'
  '-x,-y,-z'
  '2/3-x,1/3-y,1/3-z'
  '1/3-x,2/3-y,2/3-z'
  '-y,x-y,z'
  '2/3-y,1/3+x-y,1/3+z'
  '1/3-y,2/3+x-y,2/3+z'
  'x-y,x,-z'
  '2/3+x-y,1/3+x,1/3-z'
  '1/3+x-y,2/3+x,2/3-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
Ca   0.66667   0.33333   0.02134   1.00000 ?
Al   0.00000   0.00000   0.00000   1.00000 ?
O-h   0.25110  -0.05470   0.03731   1.00000 ?
H   0.21100  -0.11500   0.06670   1.00000   0.04053
S   0.00000   0.00000   0.49550   0.25000 ?
O1   0.00000   0.00000   0.54860   0.25000 ?
O2   0.26880   0.18210   0.47710   0.25000 ?
Wat2   0.26880   0.18210   0.47710   0.16667 ?
Wat1   0.66667   0.33333   0.11452   1.00000 ?
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
Ca 0.00811 0.00811 0.02848 0.00405 0.00000 0.00000
Al 0.00722 0.00722 0.02408 0.00361 0.00000 0.00000
O-h 0.01153 0.01355 0.02699 0.00684 -0.00038 0.00215
S 0.02482 0.02482 0.03495 0.00124 0.00000 0.00000
O1 0.07726 0.07726 0.02153 0.03863 0.00000 0.00000
O2 0.04534 0.05877 0.06420 0.02014 0.00291 -0.00051
Wat2 0.04534 0.05877 0.06420 0.02014 0.00291 -0.00051
Wat1 0.04851 0.04851 0.03608 0.02425 0.00000 0.00000