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#$Date: 2016-02-16 14:49:47 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176465 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/31/9003100.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_9003100
loop_
_publ_author_name
'Ferro, O.'
'Quartieri, S.'
'Vezzalini, G.'
'Ceriani, C.'
'Fois, E.'
'Gamba, A.'
'Cruciani, G.'
_publ_section_title
;Dehydration dynamics of bikitaite: I. In situ synchrotron powder X-ray
 diffraction study Sample: T = 280 C
;
_journal_name_full               'American Mineralogist'
_journal_page_first              94
_journal_page_last               101
_journal_volume                  89
_journal_year                    2004
_chemical_formula_sum            'Al H2 Li O6.715 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                89.753
_cell_angle_beta                 114.273
_cell_angle_gamma                90.154
_cell_length_a                   8.6140
_cell_length_b                   4.9721
_cell_length_c                   7.5510
_cell_volume                     294.814
_diffrn_ambient_temperature      553.15
_exptl_crystal_density_diffrn    2.248
_cod_original_formula_sum        'Li Al Si2 O6.715 H2'
_cod_database_code               9003100
loop_
_symmetry_equiv_pos_as_xyz
x,y,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
Li1 0.28600 0.37400 0.12800 1.00000 0.10512
Li2 0.67400 0.87100 0.84300 1.00000 0.10512
Al13 0.37600 0.87600 0.92400 1.00000 0.01520
Al21 0.88300 0.37600 0.89600 1.00000 0.01520
Si11 0.09200 0.86300 0.08000 1.00000 0.02786
Si12 0.10380 0.80060 0.50490 1.00000 0.02786
Si22 0.88600 0.32100 0.48700 1.00000 0.02786
Si23 0.61200 0.36300 0.05900 1.00000 0.02786
O11 0.25100 0.75600 0.03800 1.00000 0.02660
O12 0.06300 0.18000 0.02100 1.00000 0.02660
O13 0.13400 0.83400 0.30900 1.00000 0.03040
O14 0.05100 0.51300 0.56100 1.00000 0.03040
O15 0.25200 0.95200 0.68400 1.00000 0.03040
O16 0.43700 0.19500 0.01800 1.00000 0.02660
O21 0.72800 0.23700 0.96000 1.00000 0.03673
O22 0.91200 0.72000 0.94300 1.00000 0.03673
O23 0.80600 0.35200 0.64600 1.00000 0.03040
O24 0.96100 0.01900 0.49700 1.00000 0.03040
O25 0.71500 0.36800 0.29200 1.00000 0.03040
O26 0.55400 0.66700 0.98000 1.00000 0.03673
Wat17 0.39800 0.27700 0.41100 0.66000 0.17731
Wat27 0.54200 0.81000 0.55800 0.77000 0.17731