#------------------------------------------------------------------------------
#$Date: 2024-08-07 20:09:39 +0300 (Wed, 07 Aug 2024) $
#$Revision: 294031 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/07/9000795.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_9000795
loop_
_publ_author_name
'Anderson, C. S.'
'Bailey, S. W.'
_publ_section_title
;
 A new cation ordering pattern in amesite-2H2
;
_journal_name_full               'American Mineralogist'
_journal_page_first              185
_journal_page_last               195
_journal_volume                  66
_journal_year                    1981
_chemical_compound_source
'Saranovskoye chromite deposit, North Urals Mountains, USSR'
_chemical_formula_sum            'Al1.989 H4 Mg1.962 O9 Si1.026'
_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                90.1
_cell_angle_beta                 90.3
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.307
_cell_length_b                   9.195
_cell_length_c                   14.067
_cell_volume                     686.429
_database_code_amcsd             0000809
_exptl_crystal_density_diffrn    2.692
_cod_original_formula_sum        'Si1.026 Al1.989 Mg1.962 O9 H4'
_cod_database_code               9000795
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_U_iso_or_equiv
_atom_site_type_symbol
_atom_site_attached_hydrogens
Si1 0.00000 0.00000 0.04100 0.51300 ? Si 0
Al1_1 0.00000 0.00000 0.04100 0.48600 ? Al 0
Si2 0.00230 0.33390 0.04250 0.51300 ? Si 0
Al2_1 0.00230 0.33390 0.04250 0.48600 ? Al 0
Si11 0.01360 0.00580 0.54100 0.51300 ? Si 0
Al11_1 0.01360 0.00580 0.54100 0.48600 ? Al 0
Si22 0.50730 0.17090 0.54240 0.51300 ? Si 0
Al22_1 0.50730 0.19090 0.50240 0.48600 ? Al 0
Mg1 0.16950 0.16830 0.23770 0.65400 ? Mg 0
Al1_2 0.16950 0.16830 0.23770 0.33900 ? Al 0
Mg2 0.66980 -0.00310 0.23740 0.65400 ? Mg 0
Al2_2 0.66980 -0.00310 0.23740 0.33900 ? Al 0
Mg3 0.67630 0.33350 0.23770 0.65400 ? Mg 0
Al3 0.67630 0.33350 0.23770 0.33900 ? Al 0
Mg11 0.34340 0.34000 0.73800 0.65400 ? Mg 0
Al11_2 0.34340 0.34000 0.73800 0.33900 ? Al 0
Mg22 0.34330 0.01150 0.73670 0.65400 ? Mg 0
Al22_2 0.34330 0.01150 0.73670 0.33900 ? Al 0
Mg33 0.83720 0.17500 0.73810 0.65400 ? Mg 0
Al33 0.83720 0.17500 0.73810 0.33900 ? Al 0
O1 -0.00470 -0.00190 0.15850 1.00000 ? O 0
O2 0.00660 0.33510 0.16590 1.00000 ? O 0
O3 0.97680 0.16030 0.00250 1.00000 ? O 0
O4 0.72280 -0.04220 0.00050 1.00000 ? O 0
O5 0.70270 0.38270 0.00230 1.00000 ? O 0
O11 0.02740 0.00920 0.65820 1.00000 ? O 0
O22 0.49790 0.16570 0.66590 1.00000 ? O 0
O33 0.28620 0.04780 0.49830 1.00000 ? O 0
O44 0.43300 0.34470 0.50360 1.00000 ? O 0
O55 0.80710 0.12290 0.50310 1.00000 ? O 0
O-h1 0.50710 0.16070 0.16560 1.00000 ? O 0
O-h2 0.34470 0.00040 0.30620 1.00000 ? O 0
O-h3 0.33880 0.33730 0.30710 1.00000 ? O 0
O-h4 0.83450 0.15940 0.30670 1.00000 ? O 0
O-h11 -0.00090 0.35230 0.66590 1.00000 ? O 0
O-h22 0.68590 0.35620 0.80570 1.00000 ? O 0
O-h33 0.65730 0.00780 0.80740 1.00000 ? O 0
O-h44 0.18150 0.16510 0.80700 1.00000 ? O 0
H1 0.50700 0.15600 0.10400 1.00000 0.02533 H 0
H2 0.30400 0.03700 0.36500 1.00000 0.02533 H 0
H3 0.36200 0.34600 0.36500 1.00000 0.02533 H 0
H4 0.81800 0.13300 0.36800 1.00000 0.02533 H 0
H11 0.98200 0.38700 0.62400 1.00000 0.02533 H 0
H22 0.68900 0.38200 0.86900 1.00000 0.02533 H 0
H33 0.67700 0.96200 0.86300 1.00000 0.02533 H 0
H44 0.14500 0.15100 0.87100 1.00000 0.02533 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
;
2023-05-18T08:39:20+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
;
2024-08-02T12:19:50+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
;
2024-08-07T19:38:05+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 0000809
