#------------------------------------------------------------------------------
#$Date: 2024-05-16 09:36:09 +0300 (Thu, 16 May 2024) $
#$Revision: 291877 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/34/9013404.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_9013404
loop_
_publ_author_name
'Hatert, F.'
_publ_section_title
;
 Fe2(PO4)(OH), a synthetic analogue of wolfeite
 Sample: T = 1063 K, P = 2.5 GPa
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              i119
_journal_page_last               i121
_journal_paper_doi               10.1107/S0108270107053462
_journal_volume                  63
_journal_year                    2007
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Fe2 H O5 P'
_chemical_name_mineral           Wolfeite
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 108.63
_cell_angle_gamma                90
_cell_length_a                   12.265
_cell_length_b                   13.197
_cell_length_c                   9.7385
_cell_formula_units_Z            16
_cell_volume                     1493.690
_database_code_amcsd             0010339
_diffrn_ambient_pressure         2.5e+06
_diffrn_ambient_temperature      1063
_exptl_crystal_density_diffrn    3.979
_cod_original_formula_sum        'Fe2 P O5 H'
_cod_database_code               9013404
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2-y,z
1/2-x,1/2+y,-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 0.18617 0.47901 0.19376 0.01071
Fe2 0.19694 0.99592 0.21291 0.01149
Fe3 0.30513 0.75256 0.29273 0.01123
Fe4 0.31951 0.26973 0.30345 0.01105
Fe5 0.09624 0.07077 0.46901 0.00972
Fe6 0.08583 0.57379 0.45225 0.01027
Fe7 0.39418 0.67471 0.03055 0.00993
Fe8 0.42078 0.17817 0.03819 0.00997
P1 0.07905 0.82099 0.38026 0.00676
P2 0.07602 0.32635 0.38299 0.00686
P3 0.42315 0.42210 0.11279 0.00687
P4 0.42299 0.92823 0.11949 0.00710
O1 0.04820 0.41441 0.46920 0.01190
O2 0.06179 0.90778 0.47860 0.01060
O3 0.43109 0.84131 0.01601 0.01090
O4 0.45629 0.33759 0.02469 0.01060
O5 0.02660 0.04732 0.24280 0.01240
O6 0.04222 0.55422 0.23210 0.01280
O7 0.46693 0.70339 0.25990 0.01050
O8 0.46736 0.20329 0.25925 0.01170
O9 0.17370 0.84765 0.31467 0.01050
O10 0.17260 0.36039 0.32350 0.01140
O11 0.32383 0.38410 0.16570 0.01060
O12 0.33438 0.90383 0.19549 0.01040
O13 0.11945 0.72824 0.48136 0.01000
O14 0.11844 0.23468 0.48289 0.00990
O15 0.38401 0.02293 0.02153 0.01110
O16 0.37744 0.51319 0.01106 0.01050
O17 0.25267 0.03010 0.43550 0.01270
O18 0.20709 0.16164 0.19460 0.01380
O19 0.24270 0.71909 0.06810 0.01150
O20 0.30206 0.58279 0.30860 0.01360
H1 0.26400 -0.02600 0.45300 0.08100
H2 0.15200 0.16900 0.21500 0.03100
H3 0.23400 0.76900 0.05500 0.05400
H4 0.36100 0.57300 0.27900 0.02200
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0010339
