#------------------------------------------------------------------------------
#$Date: 2024-08-07 20:09:39 +0300 (Wed, 07 Aug 2024) $
#$Revision: 294031 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/16/9001676.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_9001676
loop_
_publ_author_name
'Zheng, H.'
'Bailey, S. W.'
_publ_section_title
;
 The crystal structure of manandonite-2H2
;
_journal_name_full               'American Mineralogist'
_journal_page_first              387
_journal_page_last               393
_journal_volume                  80
_journal_year                    1995
_chemical_formula_sum            'Al2.45 B0.56 H4 Li0.955 O9 Si1.015'
_chemical_name_mineral           Manandonite
_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                90.09
_cell_angle_beta                 90.12
_cell_angle_gamma                89.97
_cell_formula_units_Z            4
_cell_length_a                   5.070
_cell_length_b                   8.776
_cell_length_c                   13.778
_cell_volume                     613.041
_database_code_amcsd             0001732
_exptl_crystal_density_diffrn    2.766
_cod_original_formula_sum        'Al2.45 Li.955 Si1.015 B.56 O9 H4'
_cod_database_code               9001676
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
Al1 0.16930 0.17050 0.22500 0.71000 Al 0
Li1 0.16930 0.17050 0.22500 0.29000 Li 0
Al2_1 0.67700 0.00030 0.22560 0.71000 Al 0
Li2 0.67700 0.00030 0.22560 0.28000 Li 0
Al3 0.67390 0.33470 0.22470 0.60000 Al 0
Li3 0.67390 0.33470 0.22470 0.39000 Li 0
Si1 0.01200 0.00020 0.02980 0.62000 Si 0
Al4 0.01200 0.00020 0.02980 0.29000 Al 0
B1 0.01200 0.00020 0.02980 0.09000 B 0
Si2 0.01490 0.33280 0.02980 0.40000 Si 0
Al2_2 0.01490 0.33280 0.02980 0.14000 Al 0
B2 0.01490 0.33280 0.02980 0.46000 B 0
O1 0.00990 0.00060 0.15060 1.00000 O 0
O2 0.01660 0.33450 0.14560 1.00000 O 0
O3 0.11090 0.17030 -0.00970 1.00000 O 0
O4 0.21060 0.46120 -0.01140 1.00000 O 0
O5 0.22120 -0.13320 -0.00960 1.00000 O 0
O-h1 0.51060 0.16320 0.14980 1.00000 O 0
O-h2 0.34580 0.00990 0.29360 1.00000 O 0
O-h3 0.33850 0.33920 0.29540 1.00000 O 0
O-h4 0.84890 0.16650 0.29770 1.00000 O 0
Al11_1 0.33770 0.32440 0.72440 0.58000 Al 0
Li11 0.33770 0.32440 0.72440 0.41000 Li 0
Al22_1 -0.16120 0.49720 0.72610 0.72000 Al 0
Li22 -0.16120 0.49720 0.72610 0.28000 Li 0
Al33 -0.15560 0.16330 0.72650 0.73000 Al 0
Li33 -0.15560 0.16330 0.72650 0.26000 Li 0
Si11 0.01310 -0.00110 0.53050 0.60000 Si 0
Al11_2 0.01310 -0.00110 0.53050 0.27000 Al 0
B11 0.01310 -0.00110 0.53050 0.13000 B 0
Si22 -0.48890 0.16300 0.53040 0.41000 Si 0
Al22_2 -0.48890 0.16300 0.53040 0.15000 Al 0
B22 -0.48890 0.16300 0.53040 0.44000 B 0
O11 0.02180 0.00440 0.65170 1.00000 O 0
O22 -0.48910 0.15630 0.64640 1.00000 O 0
O33 0.31340 0.03670 0.48740 1.00000 O 0
O44 -0.58730 0.32720 0.49480 1.00000 O 0
O55 -0.19700 0.13100 0.49070 1.00000 O 0
O-h11 0.00320 0.33020 0.65000 1.00000 O 0
O-h22 -0.31760 0.32300 0.79430 1.00000 O 0
O-h33 0.16190 0.49450 0.79450 1.00000 O 0
O-h44 0.16860 0.15560 0.79960 1.00000 O 0
H1 0.52710 0.18900 0.08940 1.00000 H 0
H2 0.31930 0.01920 0.35890 1.00000 H 0
H3 0.36390 0.34640 0.36060 1.00000 H 0
H4 0.82680 0.15500 0.36210 1.00000 H 0
H11 0.98660 0.30460 0.59030 1.00000 H 0
H22 0.69610 0.33790 0.86010 1.00000 H 0
H33 0.68950 0.98350 0.85980 1.00000 H 0
H44 0.14430 0.16450 0.86480 1.00000 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
;
2023-05-18T08:39:52+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
;
2024-08-02T12:20:02+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
;
2024-08-07T19:38:15+03:00
;Changed the following '_atom_site_label' values:
the first duplicated label 'Al2'  converted to 'Al2_1'
duplicated label 'Al2' at index 10 converted to 'Al2_2'
the first duplicated label 'Al11'  converted to 'Al11_1'
duplicated label 'Al11' at index 28 converted to 'Al11_2'
the first duplicated label 'Al22'  converted to 'Al22_1'
duplicated label 'Al22' at index 31 converted to 'Al22_2'
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0001732
