#------------------------------------------------------------------------------
#$Date: 2023-05-18 14:51:33 +0200 (Thu 18 de May de 2023) $
#$Revision: 283866 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/93/9009337.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_9009337
loop_
_publ_author_name
'Quint, R.'
_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 Locality: Amstall, Austria
;
_journal_name_full               'Neues Jahrbuch fur Mineralogie, Monatshefte'
_journal_page_first              253
_journal_page_last               262
_journal_volume                  1987
_journal_year                    1987
_chemical_compound_source        'Amstall, Austria'
_chemical_formula_sum            'Al1.8 Ca Cl0.2 H8 O12.8 Si3.2'
_chemical_name_mineral           Amstallite
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 100.86
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.830
_cell_length_b                   11.517
_cell_length_c                   5.190
_cell_volume                     1105.372
_database_code_amcsd             0014815
_exptl_crystal_density_diffrn    2.394
_cod_original_formula_sum        'Ca Al1.8 Si3.2 O12.8 Cl.2 H8'
_cod_database_code               9009337
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
_atom_site_type_symbol
_atom_site_attached_hydrogens
Ca 0.50000 0.25860 0.25000 1.00000 ? Ca 0
Al 0.50000 0.43520 0.75000 1.00000 ? Al 0
Si1 0.22920 0.42460 0.66550 0.60000 ? Si 0
Al1 0.22920 0.42460 0.66550 0.40000 ? Al 0
Si2 0.36646 0.27280 0.64890 1.00000 ? Si 0
O1 0.21290 0.53480 0.45630 1.00000 ? O 0
O2 0.32700 0.18390 0.43030 1.00000 ? O 0
O3 0.31410 0.37950 0.69030 1.00000 ? O 0
O4 0.43880 0.32250 0.57210 1.00000 ? O 0
O5 0.39150 0.20460 0.93080 1.00000 ? O 0
O6 0.55080 0.44290 0.46140 1.00000 ? O 0
Cl 0.48880 0.03890 0.29430 0.10000 ? Cl 0
Wat7 0.48880 0.03890 0.29430 0.40000 ? O 2
H1 0.36500 0.16400 0.96400 1.00000 0.00440 H 0
H2 0.58400 0.44600 0.49000 1.00000 0.00440 H 0
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1
;cod-tools version 3.8.0
Id: cif_guess_AMCSD_atom_types 9581 2023-05-17 12:35:41Z saulius
;
2023-05-18T11:40:14+03:00
;Derived atom types and hydrogen counts
from atom names that follow the AMCSD naming convention
(Wat == water, O-H == hydroxyl).
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0014815
