data_global
_chemical_name_mineral 'Amstallite'
loop_
_publ_author_name
'Quint R'
_journal_name_full 'Neues Jahrbuch fur Mineralogie, Monatshefte'
_journal_volume 1987 
_journal_year 1987
_journal_page_first 253
_journal_page_last 262
_publ_section_title
;
 Description and crystal structure of amstallite, CaAl(OH)2[Al0.8Si3.2O8(OH)2]*[(H2O)0.8Cl0.2],
 a new mineral from Amstall, Austria
;
_database_code_amcsd 0014815
_chemical_compound_source 'Amstall, Austria'
_chemical_formula_sum 'Ca Al1.8 Si3.2 O12.8 Cl.2 H5.6'
_cell_length_a 18.830
_cell_length_b 11.517
_cell_length_c 5.190
_cell_angle_alpha 90
_cell_angle_beta 100.86
_cell_angle_gamma 90
_cell_volume 1105.372
_exptl_crystal_density_diffrn      2.380
_symmetry_space_group_name_H-M 'C 1 2/c 1'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2+x,1/2+y,z'
  'x,-y,1/2+z'
  '1/2+x,1/2-y,1/2+z'
  '-x,y,1/2-z'
  '1/2-x,1/2+y,1/2-z'
  '-x,-y,-z'
  '1/2-x,1/2-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
Ca   0.50000   0.25860   0.25000   1.00000 ?
Al   0.50000   0.43520   0.75000   1.00000 ?
Si1   0.22920   0.42460   0.66550   0.60000 ?
Al1   0.22920   0.42460   0.66550   0.40000 ?
Si2   0.36646   0.27280   0.64890   1.00000 ?
O1   0.21290   0.53480   0.45630   1.00000 ?
O2   0.32700   0.18390   0.43030   1.00000 ?
O3   0.31410   0.37950   0.69030   1.00000 ?
O4   0.43880   0.32250   0.57210   1.00000 ?
O5   0.39150   0.20460   0.93080   1.00000 ?
O6   0.55080   0.44290   0.46140   1.00000 ?
Cl   0.48880   0.03890   0.29430   0.10000 ?
Wat7   0.48880   0.03890   0.29430   0.40000 ?
H1   0.36500   0.16400   0.96400   1.00000   0.00440
H2   0.58400   0.44600   0.49000   1.00000   0.00440
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 0.02250 0.01440 0.01130 0.00000 0.00510 0.00000
Al 0.01000 0.01110 0.00790 0.00000 0.00140 0.00000
Si1 0.01070 0.01260 0.01150 -0.00080 0.00220 -0.00160
Al1 0.01070 0.01260 0.01150 -0.00080 0.00220 -0.00160
Si2 0.01050 0.01350 0.01470 -0.00280 0.00310 -0.00220
O1 0.02790 0.02570 0.01670 0.00180 0.00470 -0.00190
O2 0.02250 0.02270 0.02240 -0.00980 0.00310 -0.00710
O3 0.01610 0.02430 0.04270 0.00130 0.00680 -0.01090
O4 0.01260 0.01750 0.01220 -0.00540 0.00310 -0.00300
O5 0.02930 0.03320 0.01760 -0.01360 0.00370 0.00670
O6 0.00850 0.01520 0.01050 0.00140 0.00130 0.00040
Cl 0.10650 0.04770 0.05940 -0.04080 0.01620 -0.00890
Wat7 0.10650 0.04770 0.05940 -0.04080 0.01620 -0.00890