#------------------------------------------------------------------------------
#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/55/9005577.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_9005577
loop_
_publ_author_name
'Comodi, P.'
'Gatta, G. D.'
'Zanazzi, P. F.'
_publ_section_title
;
 Effects of pressure on the structure of bikitaite
 P = 3.2 GPa
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              247
_journal_page_last               255
_journal_paper_doi               10.1127/0935-1221/2003/0015-0247
_journal_volume                  15
_journal_year                    2003
_chemical_compound_source        'King's Mountain, North Carolina, USA'
_chemical_formula_sum            'Al H2 Li O7 Si2'
_chemical_name_mineral           Bikitaite
_space_group_IT_number           1
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_cell_angle_alpha                89.65
_cell_angle_beta                 114.74
_cell_angle_gamma                90.34
_cell_formula_units_Z            2
_cell_length_a                   8.543
_cell_length_b                   4.852
_cell_length_c                   7.377
_cell_volume                     277.708
_database_code_amcsd             0006965
_diffrn_ambient_pressure         3.2e+06
_exptl_crystal_density_diffrn    2.441
_cod_original_formula_sum        'Li Si2 Al O7 H2'
_cod_database_code               9005577
loop_
_space_group_symop_operation_xyz
x,y,z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_type_symbol
_atom_site_attached_hydrogens
Li1 0.29700 0.34100 0.16700 0.01100 Li 0
Li2 0.67700 0.84300 0.83300 0.01000 Li 0
Si1 0.10400 0.83400 0.10500 0.00800 Si 0
Si2 0.10380 0.80060 0.50490 0.01200 Si 0
Si22 0.89200 0.29600 0.49600 0.01100 Si 0
Si23 0.61600 0.36800 0.07300 0.00900 Si 0
Al13 0.37700 0.86700 0.94200 0.01000 Al 0
Al21 0.89800 0.33400 0.93400 0.00900 Al 0
O11 0.25900 0.71300 0.05600 0.01400 O 0
O12 0.08900 0.16500 0.07400 0.01300 O 0
O13 0.15700 0.74600 0.32700 0.01700 O 0
O14 0.05600 0.51400 0.58100 0.01100 O 0
O15 0.26300 0.94700 0.70300 0.01300 O 0
O16 0.46000 0.17800 0.07400 0.01100 O 0
Wat17 0.41400 0.28600 0.47300 0.02200 O 2
O21 0.72000 0.21700 0.96600 0.01500 O 0
O22 0.92300 0.68000 0.96700 0.00900 O 0
O23 0.83100 0.24900 0.67000 0.00900 O 0
O24 0.93500 0.01100 0.42000 0.02300 O 0
O25 0.73900 0.43300 0.30600 0.01200 O 0
O26 0.54300 0.65400 0.95200 0.00900 O 0
Wat27 0.58500 0.77900 0.55100 0.03100 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
;
2023-05-10T18:50:15+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 0006965
