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