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#$Date: 2024-04-25 17:59:02 +0300 (Thu, 25 Apr 2024) $
#$Revision: 291351 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/34/9003492.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_9003492
loop_
_publ_author_name
'Zanardi, S.'
'Cruciani, G.'
'Alberti, A.'
'Galli, E.'
_publ_section_title
;Dehydration and rehydration process in boggsite: an in-situ X-ray
 single-crystal study Note: Ca represents an unknown distribution across the
 Ca sites of [Ca.806,Mg.138,Na.041,K.007,Fe.006,Sr.001] Note: Reported
 occupancies are discrepant with reported formula. Sample: BOG-500, T = 500 C
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1033
_journal_page_last               1042
_journal_volume                  89
_journal_year                    2004
_chemical_formula_sum            'Al0.357 Ca0.16 O4 Si1.643'
_chemical_name_mineral           Boggsite
_space_group_IT_number           74
_symmetry_space_group_name_Hall  '-I 2b 2'
_symmetry_space_group_name_H-M   'I m m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   20.041
_cell_length_b                   23.814
_cell_length_c                   12.869
_cell_formula_units_Z            48
_cell_volume                     6141.812
_database_code_amcsd             0003582
_diffrn_ambient_temperature      773.15
_exptl_crystal_density_diffrn    1.638
_cod_original_formula_sum        '(Al.357 Si1.643) O4 Ca.16'
_cod_database_code               9003492
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,1/2+z
x,1/2-y,z
1/2+x,-y,1/2+z
-x,1/2+y,-z
1/2-x,+y,1/2-z
-x,y,z
1/2-x,1/2+y,1/2+z
x,-y,-z
1/2+x,1/2-y,1/2-z
x,1/2+y,-z
1/2+x,+y,1/2-z
-x,1/2-y,z
1/2-x,-y,1/2+z
-x,-y,-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
Al1 0.18720 0.18501 0.67460 0.22000 0.04270
Si1 0.18720 0.18501 0.67460 0.78000 0.04270
Al2 0.18952 0.02465 0.33050 0.30000 0.04557
Si2 0.18952 0.02465 0.33050 0.70000 0.04557
Al3 0.07665 0.18452 0.84040 0.24000 0.04630
Si3 0.07665 0.18452 0.84040 0.76000 0.04630
Al4 0.07831 0.01987 0.16330 0.23000 0.04420
Si4 0.07831 0.01987 0.16330 0.77000 0.04420
Al5 0.21889 0.08420 0.53760 0.04000 0.04480
Si5 0.21889 0.08420 0.53760 0.96000 0.04480
Al6 0.12373 0.08518 0.96690 0.04000 0.04830
Si6 0.12373 0.08518 0.96690 0.96000 0.04830
O1 0.18410 0.25000 0.64050 1.00000 0.06700
O2 0.12080 0.16600 0.73880 1.00000 0.07200
O3 0.19240 0.14420 0.57400 1.00000 0.07200
O4 0.19050 0.06850 0.42660 1.00000 0.07200
O5 0.11810 0.02800 0.27200 1.00000 0.07700
O6 0.08680 0.25000 0.86660 1.00000 0.07600
O7 0.00000 0.16870 0.80870 1.00000 0.07500
O8 0.00000 0.01940 0.19030 1.00000 0.08700
O9 0.19480 0.04000 0.62470 1.00000 0.10000
O10 0.09910 0.14650 0.93940 1.00000 0.08000
O11 0.09660 0.06620 0.07740 1.00000 0.08100
O12 0.20270 0.08290 0.96410 1.00000 0.11500
O13 0.09670 0.04360 0.87760 1.00000 0.08800
O14 0.25000 0.17160 0.75000 1.00000 0.07900
O15 0.25000 -0.03440 0.75000 1.00000 0.08800
Ca1 0.07720 0.08030 0.70430 0.24300 0.09800
Ca2 0.00000 0.08580 0.75320 0.12000 0.11000
Ca3 0.00000 0.12670 0.05500 0.02300 0.06600
Ca4 0.19290 0.07890 0.77790 0.16600 0.07400
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0003582
