#------------------------------------------------------------------------------
#$Date: 2023-03-27 08:00:38 +0100 (Mon, 27 Mar 2023) $
#$Revision: 282074 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/76/9017675.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_9017675
loop_
_publ_author_name
'Capitelli, F.'
'Della Ventura, G.'
'Bellatreccia, F.'
'Sodo, A.'
'Saviano, M.'
'Ghiara, M. R.'
'Rossi, M.'
_publ_section_title
;
 Crystal-chemical study of wavellite from Zbirov, Czech Republic
;
_journal_name_full               'Mineralogical Magazine'
_journal_page_first              1057
_journal_page_last               1070
_journal_volume                  78
_journal_year                    2014
_chemical_compound_source        'Zbirov, Bohemia, Czech Republic'
_chemical_formula_sum            'Al3 F0.53 H12.67 O15.57 P2'
_chemical_name_mineral           Wavellite
_space_group_IT_number           62
_space_group_name_Hall           '-P 2n 2ac'
_space_group_name_H-M_alt        'P c m n'
_symmetry_space_group_name_H-M   'P c m n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   9.6422
_cell_length_b                   17.4146
_cell_length_c                   7.0094
_cell_volume                     1176.984
_database_code_amcsd             0020531
_exptl_crystal_density_diffrn    2.341
_cod_data_source_file            inputs/fixed/downloads/18/18582.cif
_cod_data_source_block           18582
_cod_original_formula_sum        'Al3 P2 O15.57 F.53 H12.67'
_cod_database_code               9017675
loop_
_space_group_symop_operation_xyz
x,y,z
x,1/2-y,z
-x,1/2+y,-z
1/2+x,1/2+y,1/2-z
1/2-x,1/2-y,1/2+z
1/2-x,y,1/2+z
1/2+x,-y,1/2-z
-x,-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 0.01120 0.00980 0.00820 0.00000 -0.00080 0.00000
Al2 0.00820 0.00940 0.00570 0.00003 0.00032 0.00030
P1 0.00720 0.00770 0.00710 -0.00039 -0.00006 -0.00049
O1 0.00790 0.01300 0.00930 -0.00110 -0.00080 0.00210
O2 0.01620 0.01090 0.02090 -0.00360 0.00540 -0.00540
O3 0.01020 0.01690 0.00890 0.00220 -0.00050 0.00330
O4 0.01260 0.01020 0.00920 -0.00180 -0.00160 0.00070
O5 0.02560 0.03940 0.01060 0.00000 -0.00470 0.00000
F5 0.02560 0.03940 0.01060 0.00000 -0.00470 0.00000
O6 0.00840 0.01740 0.00680 -0.00090 0.00040 0.00040
O7 0.02100 0.02600 0.03330 0.00540 -0.00420 -0.00570
O8 0.01620 0.01480 0.01280 0.00360 0.00230 0.00140
Wat9 0.04200 0.03600 0.07800 0.00000 0.00600 0.00000
Wat10 0.06700 0.02800 0.07800 0.00000 0.02200 0.00000
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 0.22502 0.25000 0.11911 1.00000 0.00974
Al2 0.75616 0.01635 0.14187 1.00000 0.00775
P1 0.06085 0.09214 0.10391 1.00000 0.00734
O1 0.90402 0.08397 0.06528 1.00000 0.01010
O2 0.09039 0.17630 0.15711 1.00000 0.01600
O3 0.10073 0.04106 0.27381 1.00000 0.01200
O4 0.35920 0.07188 0.42091 1.00000 0.01070
O5 0.28790 0.25000 0.36300 0.47000 0.02520
F5 0.28790 0.25000 0.36300 0.53000 0.02520
O6 0.82065 0.01802 0.39536 1.00000 0.01090
O7 0.37150 0.17066 0.08390 1.00000 0.02680
O8 0.65041 0.11101 0.19903 1.00000 0.01460
Wat9 0.80920 0.25000 0.23200 0.54000 0.05200
Wat10 0.78130 0.25000 0.11000 0.56000 0.05800
H5 0.38500 0.25000 0.34000 0.47000 0.12800
H6 0.91580 0.02870 0.39000 1.00000 0.04600
H71 0.38300 0.13900 0.19300 1.00000 0.15000
H72 0.36800 0.15300 -0.04300 1.00000 0.11000
H81 0.63000 0.10710 0.32960 1.00000 0.04800
H82 0.70500 0.15500 0.18000 1.00000 0.10700
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0020531