#------------------------------------------------------------------------------
#$Date: 2024-05-02 13:48:35 +0300 (Thu, 02 May 2024) $
#$Revision: 291455 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/79/9007954.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_9007954
loop_
_publ_author_name
'Kolitsch, U.'
_publ_section_title
;
 Mg-rich wolfeite, (Fe,Mg)2(PO4)(OH): structure refinement and
 Raman spectroscopic data
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              i125
_journal_page_last               i128
_journal_paper_doi               10.1107/S1600536803017537
_journal_volume                  59
_journal_year                    2003
_chemical_compound_source
'Big Fish River area, Yukon Territory, Canada'
_chemical_formula_structural     Wolfeite
_chemical_formula_sum            'Fe1.839 H Mg0.161 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                 108.64
_cell_angle_gamma                90
_cell_length_a                   12.274
_cell_length_b                   13.169
_cell_length_c                   9.754
_cell_formula_units_Z            16
_cell_volume                     1493.901
_database_code_amcsd             0010412
_exptl_crystal_density_diffrn    3.888
_cod_original_formula_sum        'Fe1.839 Mg.161 P O5 H'
_cod_database_code               9007954
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_occupancy
_atom_site_U_iso_or_equiv
Fe1 0.18625 0.47906 0.19287 1.00000 0.00980
Fe2 0.19712 0.99644 0.21294 1.00000 0.01034
Fe3 0.30503 0.75229 0.29253 1.00000 0.00998
Fe4 0.31941 0.26977 0.30463 1.00000 0.00970
Fe5 0.09673 0.07082 0.46928 0.90270 0.00829
Mg5 0.09673 0.07082 0.46928 0.09730 0.00829
Fe6 0.08530 0.57376 0.45154 0.75960 0.00886
Mg6 0.08530 0.57376 0.45154 0.24040 0.00886
Fe7 0.39431 0.67498 0.03060 0.81380 0.00814
Mg7 0.39431 0.67498 0.03060 0.18620 0.00814
Fe8 0.42084 0.17849 0.03902 0.88060 0.00827
Mg8 0.42084 0.17849 0.03902 0.11940 0.00827
P1 0.07895 0.82096 0.38003 1.00000 0.00565
P2 0.07554 0.32667 0.38279 1.00000 0.00547
P3 0.42320 0.42224 0.11305 1.00000 0.00546
P4 0.42369 0.92805 0.11974 1.00000 0.00582
O1 0.04746 0.41493 0.46857 1.00000 0.01050
O2 0.06154 0.90756 0.47864 1.00000 0.00950
O3 0.43160 0.84078 0.01678 1.00000 0.00970
O4 0.45635 0.33768 0.02509 1.00000 0.00940
O5 0.02635 0.04737 0.24273 1.00000 0.01070
O6 0.04291 0.55442 0.23235 1.00000 0.01100
O7 0.46682 0.70250 0.25868 1.00000 0.00980
O8 0.46690 0.20262 0.25864 1.00000 0.01130
O9 0.17393 0.84775 0.31437 1.00000 0.00940
O10 0.17245 0.36054 0.32331 1.00000 0.00950
O11 0.32337 0.38398 0.16515 1.00000 0.00920
O12 0.33522 0.90386 0.19588 1.00000 0.00940
O13 0.11856 0.72748 0.48034 1.00000 0.00940
O14 0.11776 0.23476 0.48261 1.00000 0.00930
O15 0.38512 0.02300 0.02283 1.00000 0.00950
O16 0.37799 0.51398 0.01303 1.00000 0.00960
O17 0.25351 0.03131 0.43671 1.00000 0.01020
O18 0.20613 0.16268 0.19383 1.00000 0.01130
O19 0.24283 0.71893 0.06783 1.00000 0.00950
O20 0.30215 0.58247 0.30905 1.00000 0.01120
H1 0.26400 -0.02600 0.45900 1.00000 0.04400
H2 0.15500 0.17200 0.22400 1.00000 0.06100
H3 0.23600 0.77600 0.04400 1.00000 0.03700
H4 0.35300 0.57590 0.27600 1.00000 0.03800
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0010412
