#------------------------------------------------------------------------------
#$Date: 2023-05-23 11:35:25 +0300 (Tue, 23 May 2023) $
#$Revision: 283960 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/36/9003678.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_9003678
loop_
_publ_author_name
'Nelson, W. R.'
'Griffen, D. T.'
_publ_section_title
;
 Crystal chemistry of Zn-rich rhodonite ("fowlerite")
 Sample: 15-4025
 Note: see samples 15-4029 and 15-4024 for plausible typical fowlerite
 and rhodonite cation distributions
;
_journal_name_full               'American Mineralogist'
_journal_page_first              969
_journal_page_last               983
_journal_paper_doi               10.2138/am.2005.1694
_journal_volume                  90
_journal_year                    2005
_chemical_formula_sum            'Mn5 O15 Si5'
_chemical_name_mineral           Rhodonite
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1 (1/2*x+1/2*y,1/2*x-1/2*y,-z)'
_symmetry_space_group_name_H-M   'C -1'
_cell_angle_alpha                108.587
_cell_angle_beta                 103.185
_cell_angle_gamma                82.320
_cell_formula_units_Z            4
_cell_length_a                   9.7999
_cell_length_b                   10.5176
_cell_length_c                   12.2365
_cell_volume                     1161.395
_database_code_amcsd             0003776
_exptl_crystal_density_diffrn    3.747
_cod_original_formula_sum        'Mn5 Si5 O15'
_cod_database_code               9003678
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,z
-x,-y,-z
1/2-x,1/2-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_type_symbol
_atom_site_attached_hydrogens
Mn1 -0.00034 0.02954 0.14809 0.00812 Mn 0
Mn2 0.00120 0.12793 0.44526 0.00825 Mn 0
Mn3 0.01663 0.20381 0.72996 0.00756 Mn 0
Mn4 0.06073 0.26429 0.02527 0.01077 Mn 0
Mn5 0.99431 0.34853 0.30080 0.01544 Mn 0
Si1 0.20470 0.45100 0.91080 0.00630 Si 0
Si2 0.21240 0.36590 0.65410 0.00570 Si 0
Si3 0.21630 0.57920 0.53100 0.00640 Si 0
Si4 0.21290 0.50740 0.26330 0.00680 Si 0
Si5 0.20450 0.70040 0.12490 0.00640 Si 0
OA1 0.12740 0.07000 0.04070 0.00720 O 0
OA2 0.11860 0.15820 0.32110 0.00890 O 0
OA3 0.11480 0.92140 0.43590 0.01010 O 0
OA4 0.11990 0.01260 0.73120 0.00970 O 0
OA5 0.12990 0.79000 0.85320 0.00850 O 0
OA6 0.09810 0.83300 0.13120 0.00920 O 0
OB1 0.13020 0.32210 0.90320 0.00980 O 0
OB2 0.12480 0.23510 0.61160 0.00880 O 0
OB3 0.12780 0.70940 0.59350 0.01660 O 0
OB4 0.12400 0.38080 0.18840 0.01330 O 0
OC1 0.16910 0.46950 0.77750 0.00960 O 0
OC2 0.16100 0.45490 0.56210 0.01390 O 0
OC3 0.16470 0.54230 0.38930 0.01130 O 0
OC4 0.15690 0.63990 0.21900 0.00930 O 0
OC5 0.14510 0.59310 0.99510 0.01040 O 0
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 9581 2023-05-17 12:35:41Z saulius
;
2023-05-23T09:17:51+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 0003776
