data_global
_chemical_name_mineral 'Bicchulite'
loop_
_publ_author_name
'Sahl K'
_journal_name_full 'Zeitschrift fur Kristallographie'
_journal_volume 152 
_journal_year 1980
_journal_page_first 13
_journal_page_last 21
_publ_section_title
;
 Refinement of the crystal structure of bicchulite, Ca2[Al2SiO6](OH)2
;
_database_code_amcsd 0010826
_chemical_compound_source 'Synthetic'
_chemical_formula_sum 'Ca2 (Si Al2) O8 H2'
_cell_length_a 8.825
_cell_length_b 8.825
_cell_length_c 8.825
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 687.297
_exptl_crystal_density_diffrn      2.824
_symmetry_space_group_name_H-M 'I -4 3 m'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2+x,1/2+y,1/2+z'
  '-z,x,-y'
  '1/2-z,1/2+x,1/2-y'
  '-y,z,-x'
  '1/2-y,1/2+z,1/2-x'
  '-x,y,-z'
  '1/2-x,1/2+y,1/2-z'
  'x,-z,-y'
  '1/2+x,1/2-z,1/2-y'
  'z,-y,-x'
  '1/2+z,1/2-y,1/2-x'
  'y,-x,-z'
  '1/2+y,1/2-x,1/2-z'
  'x,z,y'
  '1/2+x,1/2+z,1/2+y'
  'z,y,x'
  '1/2+z,1/2+y,1/2+x'
  'y,x,z'
  '1/2+y,1/2+x,1/2+z'
  '-z,-x,y'
  '1/2-z,1/2-x,1/2+y'
  '-y,-z,x'
  '1/2-y,1/2-z,1/2+x'
  '-x,-y,z'
  '1/2-x,1/2-y,1/2+z'
  'z,-x,-y'
  '1/2+z,1/2-x,1/2-y'
  'y,-z,-x'
  '1/2+y,1/2-z,1/2-x'
  'x,-y,-z'
  '1/2+x,1/2-y,1/2-z'
  '-x,z,-y'
  '1/2-x,1/2+z,1/2-y'
  '-z,y,-x'
  '1/2-z,1/2+y,1/2-x'
  '-y,x,-z'
  '1/2-y,1/2+x,1/2-z'
  '-x,-z,y'
  '1/2-x,1/2-z,1/2+y'
  '-z,-y,x'
  '1/2-z,1/2-y,1/2+x'
  '-y,-x,z'
  '1/2-y,1/2-x,1/2+z'
  'z,x,y'
  '1/2+z,1/2+x,1/2+y'
  'y,z,x'
  '1/2+y,1/2+z,1/2+x'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca   0.14340   0.14340   0.14340   1.00000
Si   0.25000   0.50000   0.00000   0.33333
Al   0.25000   0.50000   0.00000   0.66667
O   0.14070   0.14070   0.42200   1.00000
O-h   0.38450   0.38450   0.38450   1.00000
H   0.32800   0.32800   0.32800   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 0.00963 0.00963 0.00963 -0.00316 -0.00316 -0.00316
Si 0.00592 0.00631 0.00631 0.00000 0.00000 0.00000
Al 0.00592 0.00631 0.00631 0.00000 0.00000 0.00000
O 0.01263 0.01263 0.01065 0.00118 0.00079 0.00079
O-h 0.01184 0.01184 0.01184 -0.00592 -0.00592 -0.00592