#------------------------------------------------------------------------------
#$Date: 2023-03-27 08:00:38 +0100 (Mon, 27 Mar 2023) $
#$Revision: 282074 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/77/9017767.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_9017767
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: Neutron 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                91.715
_cell_angle_beta                 104.756
_cell_angle_gamma                89.866
_cell_length_a                   5.1528
_cell_length_b                   8.9415
_cell_length_c                   7.3985
_cell_volume                     329.482
_database_code_amcsd             0020862
_exptl_crystal_density_diffrn    2.612
_cod_data_source_file            inputs/fixed/downloads/18/18731.cif
_cod_data_source_block           18731
_cod_original_formula_sum
'Al1.992 Fe.016 Mg.008 Ca.012 Si1.956 Ti.018 O9 H4'
_cod_database_code               9017767
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 0.01270 0.01350 0.01220 -0.00090 0.00300 0.00010
Fe1 0.01270 0.01350 0.01220 -0.00090 0.00300 0.00010
Mg1 0.01270 0.01350 0.01220 -0.00090 0.00300 0.00010
Ca1 0.01270 0.01350 0.01220 -0.00090 0.00300 0.00010
Al2 0.01260 0.01450 0.01330 -0.00030 0.00220 0.00010
Fe2 0.01260 0.01450 0.01330 -0.00030 0.00220 0.00010
Mg2 0.01260 0.01450 0.01330 -0.00030 0.00220 0.00010
Ca2 0.01260 0.01450 0.01330 -0.00030 0.00220 0.00010
Si1 0.01150 0.01290 0.01100 -0.00060 0.00280 -0.00090
Ti1 0.01150 0.01290 0.01100 -0.00060 0.00280 -0.00090
Si2 0.01180 0.01320 0.01260 -0.00030 0.00290 -0.00040
Ti2 0.01180 0.01320 0.01260 -0.00030 0.00290 -0.00040
O1 0.01350 0.01880 0.01160 -0.00310 0.00270 -0.00260
O2 0.01910 0.02050 0.01330 -0.00030 0.00090 0.00070
O3 0.02940 0.02040 0.02080 -0.00030 0.00410 0.00010
O4 0.01420 0.02780 0.02400 0.00520 0.00410 -0.00270
O5 0.01570 0.02760 0.01920 -0.00460 0.00440 0.00080
O-H1 0.01890 0.02140 0.02660 0.00420 0.00500 0.00440
O-H2 0.02350 0.01880 0.02010 0.00040 -0.00220 0.00020
O-H3 0.02570 0.02770 0.02110 -0.00710 0.00720 -0.00550
O-H4 0.02490 0.03030 0.01940 0.00550 0.00680 0.00430
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 0.29880 0.49590 0.47470 0.99600 0.01284
Fe1 0.29880 0.49590 0.47470 0.00800 0.01284
Mg1 0.29880 0.49590 0.47470 0.00400 0.01284
Ca1 0.29880 0.49590 0.47470 0.00600 0.01284
Al2 0.79340 0.32990 0.47210 0.99600 0.01367
Fe2 0.79340 0.32990 0.47210 0.00800 0.01367
Mg2 0.79340 0.32990 0.47210 0.00400 0.01367
Ca2 0.79340 0.32990 0.47210 0.00600 0.01367
Si1 0.99350 0.33870 0.09120 0.97800 0.01184
Ti1 0.99350 0.33870 0.09120 0.00900 0.01184
Si2 0.50950 0.16680 0.09310 0.97800 0.01259
Ti2 0.50950 0.16680 0.09310 0.00900 0.01259
O1 0.05010 0.35190 0.31650 1.00000 0.01478
O2 0.12040 0.66100 0.31720 1.00000 0.01822
O3 0.00000 0.50000 0.00000 1.00000 0.02396
O4 0.20780 0.23080 0.02610 1.00000 0.02222
O5 0.20210 0.76410 0.00060 1.00000 0.02083
O-H1 0.05020 0.96880 0.32660 1.00000 0.02238
O-H2 0.95930 0.16550 0.60550 1.00000 0.02222
O-H3 0.03720 0.47290 0.60450 1.00000 0.02472
O-H4 0.03710 0.85610 0.60920 1.00000 0.02459
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0020862