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#$Date: 2016-02-16 14:49:47 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176465 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/09/9000988.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_9000988
loop_
_publ_author_name
'Vencato, I.'
'Mascarenhas, Y. P.'
'Mattievich, E.'
_publ_section_title
;
 The crystal structure of FeFe2(PO3OH)4(H2O)4: a new synthetic
 compound of mineralogic interest
;
_journal_name_full               'American Mineralogist'
_journal_page_first              222
_journal_page_last               226
_journal_volume                  71
_journal_year                    1986
_chemical_formula_structural     FeFe2(PO3OH)4(H2O)4
_chemical_formula_sum            'Fe3 H12 O20 P4'
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.8
_cell_angle_gamma                90
_cell_length_a                   5.152
_cell_length_b                   16.629
_cell_length_c                   8.749
_cell_volume                     749.477
_exptl_crystal_density_diffrn    2.763
_cod_original_formula_sum        'Fe3 P4 O20 H12'
_cod_database_code               9000988
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,1/2+z
1/2-x,1/2+y,1/2-z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Fe1 0.50000 0.50000 0.50000 0.01279
Fe2 0.25390 0.20290 0.36830 0.00950
P1 0.74540 0.30600 0.49380 0.00747
P2 0.76450 0.07940 0.30540 0.01026
O1 0.47680 0.29880 0.42100 0.01267
O2 0.76400 0.26480 0.64930 0.01646
O3 0.78720 0.40080 0.51560 0.01140
O4 0.95790 0.27720 0.38720 0.01267
O5 0.04100 0.10610 0.34170 0.01646
O6 0.56300 0.13810 0.35590 0.02026
O7 0.73370 0.05730 0.13620 0.01646
O8 0.70900 -0.00060 0.39860 0.03293
OW1 0.31000 0.44320 0.30590 0.02406
OW2 0.23700 0.17690 0.60100 0.02026
H1W1 0.36410 0.39330 0.35360 0.02406
H2W1 0.12710 0.43810 0.29230 0.02406
H1W2 0.06120 0.20010 0.64420 0.02026
H2W2 0.37620 0.19480 0.68520 0.02026
H1 0.87380 0.40890 0.61770 0.01140
H2 0.64150 0.00190 0.49650 0.03293