#------------------------------------------------------------------------------
#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/19/9011954.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
 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_compound_source        'North Carolina'
_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_formula_units_Z            8
_cell_length_a                   8.496
_cell_length_b                   13.173
_cell_length_c                   17.214
_cell_volume                     1913.591
_database_code_amcsd             0015677
_exptl_crystal_density_diffrn    2.921
_cod_original_cell_volume        1913.592
_cod_original_formula_sum        'Mn2 Fe.875 P2 O12 H8'
_cod_database_code               9011954
loop_
_space_group_symop_operation_xyz
x,y,z
x,1/2-y,1/2+z
-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_occupancy
_atom_site_U_iso_or_equiv
_atom_site_type_symbol
_atom_site_attached_hydrogens
MnMe1 0.21060 0.15480 0.76330 1.00000 0.01279 Mn 0
MnMe2 0.18350 0.65550 0.73100 1.00000 0.01127 Mn 0
MnMe3 0.28420 0.91980 0.73550 1.00000 0.01343 Mn 0
MnMe4 0.68630 0.92100 0.74510 1.00000 0.01165 Mn 0
FeMe5 0.10860 0.83290 0.01870 0.90000 0.01558 Fe 0
FeMe6 0.37240 0.08640 0.46060 0.85000 0.01406 Fe 0
P1 0.04710 0.32890 0.86520 1.00000 0.01140 P 0
P2 0.97640 0.01250 0.13550 1.00000 0.00988 P 0
P3 0.54130 0.24960 0.86390 1.00000 0.01127 P 0
P4 0.51320 0.59860 0.85310 1.00000 0.01153 P 0
O1 0.04210 0.20910 0.44880 1.00000 0.02343 O 0
O2 0.21000 0.12040 0.35850 1.00000 0.01672 O 0
O3 0.08160 0.59070 0.15620 1.00000 0.01925 O 0
O4 0.02960 0.26210 0.30620 1.00000 0.01532 O 0
O5 0.03440 0.43880 0.43290 1.00000 0.02039 O 0
O6 0.13320 -0.00530 0.18680 1.00000 0.01786 O 0
O7 0.03040 0.62510 0.39290 1.00000 0.01735 O 0
O8 0.16200 0.49040 0.31480 1.00000 0.01444 O 0
O9 0.42400 0.33250 0.33390 1.00000 0.01912 O 0
O10 0.52500 0.15730 0.30840 1.00000 0.01570 O 0
O11 0.28860 0.79210 0.13240 1.00000 0.01735 O 0
O12 0.50720 0.21500 0.44660 1.00000 0.02001 O 0
O13 0.47960 0.28720 0.13050 1.00000 0.01343 O 0
O14 0.36550 0.92960 0.29500 1.00000 0.01305 O 0
O15 0.50050 0.95930 0.42850 1.00000 0.01672 O 0
O16 0.33260 0.43510 0.18200 1.00000 0.01229 O 0
Wat17 0.23330 0.21170 0.18340 1.00000 0.01684 O 2
Wat18 -0.02150 0.39180 0.18360 1.00000 0.01862 O 2
Wat19 0.25150 0.71390 0.30880 1.00000 0.01330 O 2
Wat20 0.48880 0.03490 0.16740 1.00000 0.02318 O 2
Wat21 0.20610 0.81480 0.46440 1.00000 0.03483 O 2
Wat22 0.17240 0.46460 0.02090 1.00000 0.05826 O 2
Wat23 0.33150 -0.41010 0.48960 1.00000 0.09752 O 2
Wat24 0.32360 0.11900 0.01480 1.00000 0.06523 O 2
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1
;cod-tools version 3.8.0
Id: cif_guess_AMCSD_atom_types 9574 2023-05-10 09:00:05Z saulius
;
2023-05-10T18:53:43+03:00
;Derived atom types and hydrogen counts
from atom names that follow the AMCSD naming convention
(Wat == water, O-H == hydroxyl).
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0015677
