#------------------------------------------------------------------------------
#$Date: 2023-03-27 08:00:38 +0100 (Mon, 27 Mar 2023) $
#$Revision: 282074 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/76/9017669.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_9017669
loop_
_publ_author_name
'Gatta, G. D.'
'Vignola, P.'
'Meven, M.'
_publ_section_title
;
 On the complex H-bonding network in paravauxite, Fe2+Al2(PO4)2(OH)2*8H2O:
 A single-crystal neutron diffraction study
;
_journal_name_full               'Mineralogical Magazine'
_journal_page_first              841
_journal_page_last               850
_journal_volume                  78
_journal_year                    2014
_chemical_compound_source        'Siglo Veinte mine, Potosi Department, Bolivia'
_chemical_formula_sum            'Al2 Fe0.921 H17.913 O18 P2'
_chemical_name_mineral           Paravauxite
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                106.82
_cell_angle_beta                 110.77
_cell_angle_gamma                72.23
_cell_length_a                   5.240
_cell_length_b                   10.567
_cell_length_c                   6.968
_cell_volume                     336.356
_database_code_amcsd             0020472
_exptl_crystal_density_diffrn    2.337
_cod_data_source_file            inputs/fixed/downloads/18/18576.cif
_cod_data_source_block           18576
_cod_original_formula_sum        'Fe.921 Al2 P2 O18 H17.913'
_cod_database_code               9017669
loop_
_space_group_symop_operation_xyz
x,y,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
Fe 0.01030 0.00650 0.01580 -0.00060 0.00530 0.00110
Al1 0.00580 0.00560 0.00540 -0.00110 0.00110 0.00030
Al2 0.00930 0.01090 0.00510 -0.00220 0.00250 0.00070
P 0.00450 0.00580 0.00560 -0.00010 0.00090 0.00120
OP1 0.00960 0.00730 0.00870 -0.00280 0.00450 0.00020
OP2 0.00820 0.01110 0.00500 -0.00370 0.00110 -0.00050
OP3 0.01120 0.00590 0.01630 0.00030 0.00560 0.00310
OP4 0.00590 0.00750 0.00680 0.00020 0.00170 0.00090
O-h5 0.00800 0.01350 0.00510 -0.00320 0.00210 0.00170
Ow6 0.01380 0.01130 0.00900 0.00070 0.00350 0.00150
Ow7 0.02580 0.02970 0.02110 -0.00710 -0.00390 0.01010
Ow8 0.01560 0.01230 0.04590 -0.00190 0.01220 0.00860
Ow9 0.02380 0.03010 0.02310 -0.00180 0.01100 0.01050
H1 0.01430 0.03420 0.02190 -0.00630 0.00440 0.00790
H2 0.02560 0.02520 0.01610 -0.00030 0.00470 0.00560
H3 0.03050 0.02740 0.02640 0.00330 0.01570 0.00570
H5 0.05400 0.05400 0.03720 -0.00810 0.00960 0.02240
H6 0.03410 0.01830 0.05530 0.00050 0.01660 0.01430
H7 0.02220 0.03170 0.05690 -0.00510 0.01300 0.01190
H8 0.04360 0.05200 0.03540 0.00090 0.02300 0.01590
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
Fe 0.00000 0.00000 0.00000 0.92100 0.01110
Al1 0.00000 0.50000 0.00000 1.02500 0.00600
Al2 0.00000 0.50000 0.50000 1.05000 0.00850
P 0.34340 0.66640 0.92230 1.00000 0.00570
OP1 0.16540 0.64770 0.04230 1.00000 0.00810
OP2 0.29410 0.57570 0.70200 1.00000 0.00850
OP3 0.26880 0.81590 0.90670 1.00000 0.01100
OP4 0.34130 0.37230 0.95730 1.00000 0.00730
O-h5 0.14010 0.50320 0.29080 1.00000 0.00870
Ow6 0.23330 0.31890 0.54360 1.00000 0.01230
Ow7 0.24610 0.01290 0.32150 1.00000 0.02730
Ow8 0.22250 0.10900 0.92810 1.00000 0.02340
Ow9 0.26340 0.80720 0.50590 1.00000 0.02430
H1 0.34220 0.48920 0.32770 1.00000 0.02310
H2 0.28950 0.32780 0.69800 1.00000 0.02370
H3 0.41070 0.28090 0.50640 1.00000 0.02830
H4A 0.21980 0.10250 0.41000 0.72100 0.05200
H4B 0.35200 0.07600 0.42300 0.21800 0.05200
H5 0.23290 0.95030 0.39340 1.00000 0.04760
H6 0.10980 0.20100 0.93170 1.00000 0.03490
H7 0.41440 0.11960 -0.01270 1.00000 0.03610
H8 0.25240 0.81580 0.64640 1.00000 0.04170
H9A 0.10100 0.76800 0.43100 0.20740 0.05100
H9B 0.17390 0.73450 0.41650 0.81000 0.05100
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0020472