#------------------------------------------------------------------------------
#$Date: 2017-10-06 19:24:22 +0300 (Fri, 06 Oct 2017) $
#$Revision: 201816 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/42/9014242.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_9014242
loop_
_publ_author_name
'Arletti, R.'
'Quartieri, S.'
'Vezzalini, G.'
_publ_section_title
;
 Elastic behavior of zeolite boggsite in silicon oil and aqueous medium:
 A case of high-pressure-induced over hydration,
 Sample: P = 0.0 GPa on release of pressure
 Note: assignment of site chemistry does not match chemical analysis
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1247
_journal_page_last               1256
_journal_paper_doi               10.2138/am.2010.3482
_journal_volume                  95
_journal_year                    2010
_chemical_formula_sum            'Ca3.64 O67.52 Si24'
_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                   20.326
_cell_length_b                   23.883
_cell_length_c                   12.836
_cell_volume                     6231.183
_database_code_amcsd             0017095
_exptl_crystal_density_diffrn    2.026
_cod_original_formula_sum        'Si24 O67.52 Ca3.64'
_cod_database_code               9014242
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
Si1 0.18890 0.18530 0.66900 1.00000 0.01500
Si2 0.18520 0.02090 0.32400 1.00000 0.01500
Si3 0.07740 0.18540 0.83400 1.00000 0.01500
Si4 0.07800 0.02360 0.16700 1.00000 0.01500
Si5 0.22370 0.07960 0.53200 1.00000 0.01500
Si6 0.12110 0.08260 0.96000 1.00000 0.01500
O1 0.18500 0.25000 0.62800 1.00000 0.01200
O2 0.11700 0.17300 0.72700 1.00000 0.01200
O3 0.20200 0.14100 0.57600 1.00000 0.01200
O4 0.18900 0.07100 0.41500 1.00000 0.01200
O5 0.11400 0.04400 0.27500 1.00000 0.01200
O6 0.08400 0.25000 0.86700 1.00000 0.01200
O7 0.00000 0.17300 0.80100 1.00000 0.01200
O8 0.00000 0.02800 0.19600 1.00000 0.01200
O9 0.19100 0.04040 0.61800 1.00000 0.01200
O10 0.09800 0.14500 0.93100 1.00000 0.01200
O11 0.09200 0.06780 0.07400 1.00000 0.01200
O12 0.19880 0.08120 0.96800 1.00000 0.01200
O13 0.10300 0.03750 0.87400 1.00000 0.01200
O14 0.25000 0.18500 0.75000 1.00000 0.01200
O15 0.25000 -0.02660 0.75000 1.00000 0.01200
CaX1 0.00000 0.18000 0.14400 0.53000 0.17400
OX2 0.18600 0.16400 0.22100 1.15000 0.17400
OX3 0.19800 0.25000 0.07700 0.59000 0.17400
OX4 0.13000 0.17700 0.49500 0.53000 0.17400
OX5 0.00000 0.25000 0.52000 0.96000 0.17400
OX6 0.00000 -0.04400 0.40900 1.11000 0.17400
CaX7 0.07900 0.14200 0.37900 0.44000 0.17400
OX8 0.05000 0.14100 0.57700 0.71000 0.17400
CaX9 0.06400 0.25000 0.29400 0.41000 0.17400
OX10 0.10700 0.25000 0.07500 0.91000 0.17400
OX11 0.17900 0.25000 0.35100 0.96000 0.17400
OX12 0.21800 0.25000 0.15700 0.44000 0.17400
OX13 0.00000 0.07900 0.40700 0.90000 0.17400
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0017095