#------------------------------------------------------------------------------
#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/03/9000385.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_9000385
loop_
_publ_author_name
'Kocman, V.'
'Gait, R. I.'
'Rucklidge, J. C.'
_publ_section_title
;
 The crystal structure of bikitaite, Li[AlSi2O6].H2O
;
_journal_name_full               'American Mineralogist'
_journal_page_first              71
_journal_page_last               78
_journal_volume                  59
_journal_year                    1974
_chemical_formula_sum            'Al H2 Li O7 Si2'
_chemical_name_mineral           Bikitaite
_space_group_IT_number           4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 114.45
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.613
_cell_length_b                   4.962
_cell_length_c                   7.600
_cell_volume                     295.679
_database_code_amcsd             0000394
_exptl_crystal_density_diffrn    2.293
_cod_original_formula_sum        'Si2 Al Li O7 H2'
_cod_database_code               9000385
loop_
_space_group_symop_operation_xyz
x,y,z
-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_type_symbol
_atom_site_attached_hydrogens
Si1 0.10364 0.86463 0.09564 0.50000 Si 0
Al1 0.10364 0.86463 0.09564 0.50000 Al 0
Si2 0.10577 0.79994 0.50849 1.00000 Si 0
Si3 0.38093 0.87443 0.93740 0.50000 Si 0
Al3 0.38093 0.87443 0.93740 0.50000 Al 0
Li 0.30409 0.36460 0.13412 1.00000 Li 0
O1 0.26662 0.74342 0.05003 1.00000 O 0
O2 0.07630 0.69636 -0.03344 1.00000 O 0
O3 0.15760 0.82766 0.33043 1.00000 O 0
O4 0.05937 0.48682 0.52684 1.00000 O 0
O5 0.26459 0.89502 0.69869 1.00000 O 0
O6 0.55519 0.68878 0.97699 1.00000 O 0
Wat7 0.40402 0.32446 0.42167 1.00000 O 2
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
;
2023-05-10T18:46:14+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 0000394
