#------------------------------------------------------------------------------
#$Date: 2010-06-10 18:11:07 +0300 (Thu, 10 Jun 2010) $
#$Revision: 1210 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9011954.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_9011954
loop_
_publ_author_name
'Fanfani, L.'
'Zanazzi, P. F.'
_publ_section_title
;
 Switzerite: its chemical formula and crystal structure
 Locality: North Carolina
 Note: could not reproduce Wat18 bond lengths
 Note: IMA official name of this phase changed from switzerite
;
_journal_name_full
'Tschermaks Mineralogische und Petrographische Mitteilungen'
_journal_page_first              255
_journal_page_last               269
_journal_volume                  26
_journal_year                    1979
_chemical_formula_sum            'Fe0.875 H8 Mn2 O12 P2'
_chemical_name_mineral           Metaswitzerite
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 96.65
_cell_angle_gamma                90
_cell_length_a                   8.496
_cell_length_b                   13.173
_cell_length_c                   17.214
_cell_volume                     1913.591
_exptl_crystal_density_diffrn    2.921
_[local]_cod_chemical_formula_sum_orig 'Mn2 Fe.875 P2 O12 H8'
_cod_original_cell_volume        1913.592
_cod_database_code               9011954
_amcsd_database_code             AMCSD#0012392
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/2-y,1/2+z
-x,1/2+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
MnMe1 0.00577 0.00615 0.02814 0.00056 0.00585 0.00000
MnMe2 0.00433 0.00527 0.02370 0.00056 0.00146 0.00114
MnMe3 0.00541 0.00703 0.02814 0.00056 0.00439 0.00114
MnMe4 0.00433 0.00615 0.02518 0.00000 0.00146 0.00000
FeMe5 0.01623 0.00879 0.02370 0.00282 0.00804 0.00114
FeMe6 0.00938 0.01143 0.02222 0.00056 -0.00073 0.00114
P1 0.00577 0.00703 0.02222 0.00113 0.00146 -0.00114
P2 0.00433 0.00527 0.02073 -0.00113 0.00146 0.00114
P3 0.00577 0.00703 0.02073 0.00169 0.00292 0.00114
P4 0.00505 0.00967 0.01925 -0.00169 0.00073 -0.00114
O1 0.02417 0.01494 0.03110 0.00563 0.00365 -0.00228
O2 0.00830 0.02461 0.01777 0.00732 0.00365 0.00342
O3 0.01118 0.01143 0.03406 0.00507 -0.00439 -0.00342
O4 0.00325 0.01407 0.02962 0.00619 0.00658 0.00799
O5 0.02742 0.01231 0.02370 0.00056 0.01316 0.00000
O6 0.00433 0.01934 0.02962 0.00338 -0.00292 0.00571
O7 0.01227 0.01582 0.02518 -0.00225 0.00219 0.00000
O8 0.00758 0.00615 0.03110 -0.00169 0.00731 -0.00342
O9 0.01335 0.01407 0.02962 -0.00056 0.00073 0.00799
O10 0.01046 0.01494 0.02222 0.00000 0.00073 -0.00685
O11 0.00505 0.01582 0.03110 0.00169 0.00292 -0.00114
O12 0.01515 0.02022 0.02518 -0.00451 0.00439 0.00456
O13 0.00541 0.00703 0.02814 -0.00394 0.00585 -0.00456
O14 0.00685 0.00791 0.02518 -0.00225 0.00365 0.00228
O15 0.01010 0.01055 0.03110 0.00000 0.00877 -0.00342
O16 0.00289 0.00879 0.02518 0.00169 0.00073 -0.00228
Wat17 0.01840 0.00879 0.02370 0.00507 0.00219 0.00228
Wat18 0.00866 0.01934 0.02962 0.00282 0.00512 0.00571
Wat19 0.00613 0.01494 0.01925 -0.00169 0.00439 -0.00228
Wat20 0.01984 0.01758 0.03258 0.00338 0.00585 0.01027
Wat21 0.01696 0.04308 0.04443 0.00056 0.00365 0.01141
Wat22 0.01443 0.12923 0.03406 -0.01408 0.01023 -0.02967
Wat23 0.05339 0.09846 0.13478 0.05125 -0.02412 -0.06048
Wat24 0.05989 0.07560 0.06220 -0.03154 0.01243 0.00114
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
MnMe1 0.21060 0.15480 0.76330 1.00000 0.01279
MnMe2 0.18350 0.65550 0.73100 1.00000 0.01127
MnMe3 0.28420 0.91980 0.73550 1.00000 0.01343
MnMe4 0.68630 0.92100 0.74510 1.00000 0.01165
FeMe5 0.10860 0.83290 0.01870 0.90000 0.01558
FeMe6 0.37240 0.08640 0.46060 0.85000 0.01406
P1 0.04710 0.32890 0.86520 1.00000 0.01140
P2 0.97640 0.01250 0.13550 1.00000 0.00988
P3 0.54130 0.24960 0.86390 1.00000 0.01127
P4 0.51320 0.59860 0.85310 1.00000 0.01153
O1 0.04210 0.20910 0.44880 1.00000 0.02343
O2 0.21000 0.12040 0.35850 1.00000 0.01672
O3 0.08160 0.59070 0.15620 1.00000 0.01925
O4 0.02960 0.26210 0.30620 1.00000 0.01532
O5 0.03440 0.43880 0.43290 1.00000 0.02039
O6 0.13320 -0.00530 0.18680 1.00000 0.01786
O7 0.03040 0.62510 0.39290 1.00000 0.01735
O8 0.16200 0.49040 0.31480 1.00000 0.01444
O9 0.42400 0.33250 0.33390 1.00000 0.01912
O10 0.52500 0.15730 0.30840 1.00000 0.01570
O11 0.28860 0.79210 0.13240 1.00000 0.01735
O12 0.50720 0.21500 0.44660 1.00000 0.02001
O13 0.47960 0.28720 0.13050 1.00000 0.01343
O14 0.36550 0.92960 0.29500 1.00000 0.01305
O15 0.50050 0.95930 0.42850 1.00000 0.01672
O16 0.33260 0.43510 0.18200 1.00000 0.01229
Wat17 0.23330 0.21170 0.18340 1.00000 0.01684
Wat18 -0.02150 0.39180 0.18360 1.00000 0.01862
Wat19 0.25150 0.71390 0.30880 1.00000 0.01330
Wat20 0.48880 0.03490 0.16740 1.00000 0.02318
Wat21 0.20610 0.81480 0.46440 1.00000 0.03483
Wat22 0.17240 0.46460 0.02090 1.00000 0.05826
Wat23 0.33150 -0.41010 0.48960 1.00000 0.09752
Wat24 0.32360 0.11900 0.01480 1.00000 0.06523