#------------------------------------------------------------------------------
#$Date: 2024-08-07 22:11:15 +0300 (Wed, 07 Aug 2024) $
#$Revision: 294032 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/08/9000869.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_9000869
loop_
_publ_author_name
'Lin, J. C.'
'Guggenheim, S.'
_publ_section_title
;The crystal structure of a Li,Be-rich brittle mica: a
 dioctahedral-trioctahedral intermediate
;
_journal_name_full               'American Mineralogist'
_journal_page_first              130
_journal_page_last               142
_journal_volume                  68
_journal_year                    1983
_chemical_compound_source        'Mops pegmatite, Salisbury district, Zimbabwe'
_chemical_formula_sum            'Al3.68 Be0.58 Ca H2 Li0.5 O12 Si1.74'
_chemical_name_mineral           Mica
_space_group_IT_number           9
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_cell_angle_alpha                90
_cell_angle_beta                 95.39
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.058
_cell_length_b                   8.763
_cell_length_c                   19.111
_cell_volume                     843.316
_database_code_amcsd             0000888
_exptl_crystal_density_diffrn    3.079
_cod_original_formula_sum        'Ca Li.5 Al3.68 Si1.74 Be.58 O12 H2'
_cod_database_code               9000869
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
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
Ca1 0.00000 0.09104 0.25000 1.00000 ? Ca 0
Li1 0.25900 0.24800 0.50300 0.50000 0.01393 Li 0
Al2_1 0.74580 0.91520 0.99990 1.00000 ? Al 0
Al3 0.25350 0.08470 0.00000 1.00000 ? Al 0
Al1 0.46530 0.92380 0.14210 0.71000 ? Al 0
Si1 0.46530 0.92380 0.14210 0.05000 ? Si 0
Be1 0.46530 0.92380 0.14210 0.24000 ? Be 0
Al11 0.53460 0.07680 0.85520 0.15000 ? Al 0
Si11 0.53460 0.07680 0.85520 0.81000 ? Si 0
Be11 0.53460 0.07680 0.85520 0.04000 ? Be 0
Al2_2 0.45750 0.25350 0.14430 0.12000 ? Al 0
Si2 0.45750 0.25350 0.14430 0.88000 ? Si 0
Al22 0.54360 0.74500 0.85720 0.70000 ? Al 0
Be22 0.54360 0.74500 0.85720 0.30000 ? Be 0
O1 0.95800 0.43970 0.05170 1.00000 ? O 0
O11 0.04600 0.56480 0.94020 1.00000 ? O 0
O2 0.40000 0.25200 0.05820 1.00000 ? O 0
O22 0.61000 0.74920 0.94670 1.00000 ? O 0
O3 0.36200 0.09270 0.17500 1.00000 ? O 0
O33 0.64200 0.91720 0.82310 1.00000 ? O 0
O4 0.27500 0.77530 0.16710 1.00000 ? O 0
O44 0.71400 0.22080 0.83130 1.00000 ? O 0
O5 0.29100 0.39020 0.17600 1.00000 ? O 0
O55 0.73000 0.60340 0.82250 1.00000 ? O 0
O-H6 0.44900 0.57040 0.04950 1.00000 ? O 1
O-H66 0.55000 0.43450 0.94900 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
;
2023-05-10T18:46:50+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
;
2024-08-02T12:19:52+03:00
;Changed the following '_atom_site_aniso_label' values:
'OH6' -> 'O-H6'
'OH66' -> 'O-H66'
;
3
;cod-tools version 3.10.1
Id: cif_fix_AMCSD_atom_labels 10224 2024-08-07 11:09:31Z saulius
;
2024-08-07T19:38:07+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'
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0000888
