#------------------------------------------------------------------------------
#$Date: 2024-08-07 20:09:39 +0300 (Wed, 07 Aug 2024) $
#$Revision: 294031 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/13/9001331.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_9001331
loop_
_publ_author_name
'Wiewiora, A.'
'Rausell Colom, J. A.'
'Garcia Gonzalez, T.'
_publ_section_title
;
 The crystal structure of amesite from Mount Sobotka: a nonstandard polytype
;
_journal_name_full               'American Mineralogist'
_journal_page_first              647
_journal_page_last               652
_journal_volume                  76
_journal_year                    1991
_chemical_compound_source        'Mount Sobotka, lower Silesia, Poland'
_chemical_formula_sum            'Al1.849 H4 Mg2.076 O9 Si1.075'
_chemical_name_mineral           Amesite
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'C 1'
_space_group_name_H-M_alt        'C 1'
_symmetry_space_group_name_H-M   'C 1'
_cell_angle_alpha                102.11
_cell_angle_beta                 90.2
_cell_angle_gamma                90.1
_cell_formula_units_Z            4
_cell_length_a                   5.31
_cell_length_b                   9.212
_cell_length_c                   14.401
_cell_volume                     688.753
_database_code_amcsd             0001361
_exptl_crystal_density_diffrn    2.686
_cod_original_formula_sum        'Si1.075 Al1.849 Mg2.076 O9 H4'
_cod_database_code               9001331
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 x+1/2,y+1/2,z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_type_symbol
_atom_site_attached_hydrogens
Si1 0.00000 0.00000 0.04000 0.76000 Si 0
Al1_1 0.00000 0.00000 0.04000 0.24000 Al 0
Si2 0.01110 0.33940 0.03610 0.30000 Si 0
Al2_1 0.01110 0.33940 0.03610 0.70000 Al 0
Si11 0.51210 -0.00030 0.53930 0.76000 Si 0
Al11_1 0.51210 -0.00030 0.53930 0.24000 Al 0
Si22 0.02670 0.16930 0.53560 0.33000 Si 0
Al22_1 0.02670 0.16930 0.53560 0.67000 Al 0
Mg1 0.16670 0.23770 0.23410 0.69200 Mg 0
Al1_2 0.16670 0.23770 0.23410 0.30800 Al 0
Mg2 0.66790 0.07030 0.23370 0.69200 Mg 0
Al2_2 0.66790 0.07030 0.23370 0.30800 Al 0
Mg3 0.66610 0.40650 0.23260 0.69200 Mg 0
Al3 0.66610 0.40650 0.23260 0.30800 Al 0
Mg11 0.84290 0.40340 0.73260 0.69200 Mg 0
Al11_2 0.84290 0.40340 0.73260 0.30800 Al 0
Mg22 0.84150 0.07110 0.73370 0.69200 Mg 0
Al22_2 0.84150 0.07110 0.73370 0.30800 Al 0
Mg33 0.33970 0.23600 0.73310 0.69200 Mg 0
Al33 0.33970 0.23600 0.73310 0.30800 Al 0
O1 -0.00460 0.04330 0.15630 1.00000 O 0
O2 -0.01690 0.37920 0.15850 1.00000 O 0
O3 0.06650 0.15410 0.00350 1.00000 O 0
O4 0.72210 -0.03840 -0.00650 1.00000 O 0
O5 0.72010 0.38410 0.00270 1.00000 O 0
O11 0.50580 0.04350 0.66050 1.00000 O 0
O22 0.01970 0.20970 0.65860 1.00000 O 0
O33 0.79960 0.03260 0.50920 1.00000 O 0
O44 0.92690 0.32920 0.49780 1.00000 O 0
O55 0.29510 0.09650 0.49480 1.00000 O 0
O-H1 0.49080 0.21310 0.15950 1.00000 O 1
O-H2 0.31700 0.09400 0.30600 1.00000 O 1
O-H3 0.33200 0.42710 0.30400 1.00000 O 1
O-H4 0.81960 0.26360 0.30510 1.00000 O 1
O-H11 0.50990 0.37920 0.65950 1.00000 O 1
O-H22 0.18510 0.42700 0.80630 1.00000 O 1
O-H33 0.19190 0.09830 0.80570 1.00000 O 1
O-H44 0.68500 0.26390 0.80390 1.00000 O 1
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 9574 2023-05-10 09:00:05Z saulius
;
2023-05-10T18:47:16+03:00
;Derived atom types and hydrogen counts
from atom names that follow the AMCSD naming convention
(Wat == water, O-H == hydroxyl).
;
2
;cod-tools version 3.10.1
Id: cif_fix_AMCSD_aniso_labels 10200 2024-08-01 14:09:44Z saulius
;
2024-08-02T12:20:00+03:00
;Changed the following '_atom_site_aniso_label' values:
'OH1' -> 'O-H1'
'OH2' -> 'O-H2'
'OH3' -> 'O-H3'
'OH4' -> 'O-H4'
'OH11' -> 'O-H11'
'OH22' -> 'O-H22'
'OH33' -> 'O-H33'
'OH44' -> 'O-H44'
;
3
;cod-tools version 3.10.1
Id: cif_fix_AMCSD_atom_labels 10224 2024-08-07 11:09:31Z saulius
;
2024-08-07T19:38:10+03:00
;Changed the following '_atom_site_label' values:
the first duplicated label 'Al1'  converted to 'Al1_1'
duplicated label 'Al1' at index 9 converted to 'Al1_2'
the first duplicated label 'Al2'  converted to 'Al2_1'
duplicated label 'Al2' at index 11 converted to 'Al2_2'
the first duplicated label 'Al11'  converted to 'Al11_1'
duplicated label 'Al11' at index 15 converted to 'Al11_2'
the first duplicated label 'Al22'  converted to 'Al22_1'
duplicated label 'Al22' at index 17 converted to 'Al22_2'
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0001361
