#------------------------------------------------------------------------------
#$Date: 2023-03-27 08:00:38 +0100 (Mon, 27 Mar 2023) $
#$Revision: 282074 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/77/9017766.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_9017766
loop_
_publ_author_name
'Lee, S.'
'Xu, H.'
_publ_section_title
;
 Using complementary methods of synchrotron radiation powder diffraction and
 pair distribution functions to refine crystal structures with high quality
 parameters - A review
 Note: X-ray data, chemistry data provided by author
;
_journal_name_full               Minerals
_journal_page_last               124
_journal_volume                  10
_journal_year                    2020
_chemical_compound_source        'Murfreesboro, Arkansas, USA'
_chemical_formula_sum
'Al1.992 Ca0.012 Fe0.016 H4 Mg0.008 O9 Si1.956 Ti0.018'
_chemical_name_mineral           Kaolinite
_space_group_IT_number           1
_space_group_name_Hall           'C 1'
_space_group_name_H-M_alt        'C 1'
_symmetry_space_group_name_H-M   'C 1'
_cell_angle_alpha                91.704
_cell_angle_beta                 104.735
_cell_angle_gamma                89.852
_cell_length_a                   5.1546
_cell_length_b                   8.9425
_cell_length_c                   7.4033
_cell_volume                     329.882
_database_code_amcsd             0020861
_exptl_crystal_density_diffrn    2.609
_cod_data_source_file            inputs/fixed/downloads/18/18730.cif
_cod_data_source_block           18730
_cod_original_formula_sum
'Al1.992 Fe.016 Mg.008 Ca.012 Si1.956 Ti.018 O9 H4'
_cod_database_code               9017766
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Al1 0.01610 0.01450 0.01570 0.00060 0.00310 -0.00110
Fe1 0.01610 0.01450 0.01570 0.00060 0.00310 -0.00110
Mg1 0.01610 0.01450 0.01570 0.00060 0.00310 -0.00110
Ca1 0.01610 0.01450 0.01570 0.00060 0.00310 -0.00110
Al2 0.01710 0.01680 0.01810 0.00010 0.00210 -0.00120
Fe2 0.01710 0.01680 0.01810 0.00010 0.00210 -0.00120
Mg2 0.01710 0.01680 0.01810 0.00010 0.00210 -0.00120
Ca2 0.01710 0.01680 0.01810 0.00010 0.00210 -0.00120
Si1 0.01410 0.01550 0.01200 -0.00150 0.00420 -0.00110
Ti1 0.01410 0.01550 0.01200 -0.00150 0.00420 -0.00110
Si2 0.01130 0.01580 0.01940 -0.00120 0.00420 -0.00080
Ti2 0.01130 0.01580 0.01940 -0.00120 0.00420 -0.00080
O1 0.01410 0.01430 0.01520 -0.00470 0.00330 -0.00530
O2 0.01460 0.01430 0.01580 -0.00280 0.00120 -0.00080
O3 0.01870 0.01940 0.02170 0.00050 0.00450 -0.00020
O4 0.01870 0.02210 0.02050 0.00250 0.00240 -0.00150
O5 0.01610 0.01770 0.01650 -0.00440 0.00340 0.00330
O-H1 0.02490 0.02290 0.02730 0.00650 0.00610 0.00450
O-H2 0.02550 0.01980 0.02020 0.00050 -0.00310 0.00040
O-H3 0.03060 0.03800 0.02890 -0.00360 0.00580 -0.00570
O-H4 0.02050 0.02850 0.01760 0.00320 0.00590 0.00450
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 0.29840 0.49550 0.47530 0.99600 0.01564
Fe1 0.29840 0.49550 0.47530 0.00800 0.01564
Mg1 0.29840 0.49550 0.47530 0.00400 0.01564
Ca1 0.29840 0.49550 0.47530 0.00600 0.01564
Al2 0.79310 0.33090 0.47350 0.99600 0.01780
Fe2 0.79310 0.33090 0.47350 0.00800 0.01780
Mg2 0.79310 0.33090 0.47350 0.00400 0.01780
Ca2 0.79310 0.33090 0.47350 0.00600 0.01780
Si1 0.99510 0.33810 0.09240 0.97800 0.01374
Ti1 0.99510 0.33810 0.09240 0.00900 0.01374
Si2 0.51060 0.16720 0.09440 0.97800 0.01547
Ti2 0.51060 0.16720 0.09440 0.00900 0.01547
O1 0.04990 0.35310 0.31720 1.00000 0.01472
O2 0.12110 0.66160 0.31830 1.00000 0.01540
O3 0.00000 0.50000 0.00000 1.00000 0.02007
O4 0.20910 0.23110 0.02540 1.00000 0.02095
O5 0.20410 0.76390 0.00120 1.00000 0.01684
O-H1 0.04970 0.96890 0.32490 1.00000 0.02507
O-H2 0.95980 0.16490 0.60610 1.00000 0.02345
O-H3 0.03750 0.47410 0.60520 1.00000 0.03295
O-H4 0.03660 0.85690 0.60770 1.00000 0.02194
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0020861