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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/9/00/34/9003491.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_9003491
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-350, T = 350 C
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1033
_journal_page_last               1042
_journal_volume                  89
_journal_year                    2004
_chemical_formula_sum            'Al2.12 Ca0.971 O24 Si9.88'
_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                   20.053
_cell_length_b                   23.838
_cell_length_c                   12.850
_cell_formula_units_Z            8
_cell_volume                     6142.601
_database_code_amcsd             0003581
_diffrn_ambient_temperature      623.15
_exptl_crystal_density_diffrn    1.638
_cod_original_formula_sum        '(Al2.12 Si9.88) O24 Ca.971'
_cod_database_code               9003491
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 0.18703 0.18526 0.67450 0.23000 0.03810
Si1 0.18703 0.18526 0.67450 0.77000 0.03810
Al2 0.18929 0.02486 0.33010 0.31000 0.04130
Si2 0.18929 0.02486 0.33010 0.69000 0.04130
Al3 0.07692 0.18450 0.84100 0.23000 0.04120
Si3 0.07692 0.18450 0.84100 0.77000 0.04120
Al4 0.07832 0.02062 0.16300 0.20000 0.03910
Si4 0.07832 0.02062 0.16300 0.80000 0.03910
Al5 0.21870 0.08387 0.53900 0.05000 0.04070
Si5 0.21870 0.08387 0.53900 0.95000 0.04070
Al6 0.12429 0.08451 0.96390 0.04000 0.04430
Si6 0.12429 0.08451 0.96390 0.96000 0.04430
O1 0.18230 0.25000 0.63860 1.00000 0.05800
O2 0.12000 0.16550 0.73830 1.00000 0.06300
O3 0.19220 0.14390 0.57410 1.00000 0.06600
O4 0.19160 0.06900 0.42630 1.00000 0.06700
O5 0.11760 0.03010 0.27150 1.00000 0.07200
O6 0.08730 0.25000 0.86710 1.00000 0.06600
O7 0.00000 0.16890 0.81040 1.00000 0.06800
O8 0.00000 0.02210 0.18820 1.00000 0.08500
O9 0.19020 0.03980 0.62430 1.00000 0.08700
O10 0.10070 0.14650 0.93920 1.00000 0.07100
O11 0.09870 0.06500 0.07430 1.00000 0.07800
O12 0.20300 0.08060 0.95880 1.00000 0.10600
O13 0.09500 0.04390 0.87350 1.00000 0.07800
O14 0.25000 0.17450 0.75000 1.00000 0.07100
O15 0.25000 -0.03390 0.75000 1.00000 0.07900
Ca1 0.07850 0.07970 0.69560 0.28400 0.08400
Ca2 0.00000 0.08590 0.74560 0.13500 0.11500
Ca3 0.00000 0.13880 0.07290 0.02800 0.07000
Ca3b 0.00000 0.08620 -0.04690 0.02200 0.06200
Ca4 0.19440 0.08070 0.78310 0.10900 0.06900
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0003581
