#------------------------------------------------------------------------------
#$Date: 2023-05-23 11:35:25 +0300 (Tue, 23 May 2023) $
#$Revision: 283960 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/36/9003682.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_9003682
loop_
_publ_author_name
'Nelson, W. R.'
'Griffen, D. T.'
_publ_section_title
;
 Crystal chemistry of Zn-rich rhodonite ("fowlerite")
 Sample: 15-4033
 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                108.682
_cell_angle_beta                 103.273
_cell_angle_gamma                82.213
_cell_formula_units_Z            4
_cell_length_a                   9.7834
_cell_length_b                   10.5023
_cell_length_c                   12.2338
_cell_volume                     1156.343
_database_code_amcsd             0003780
_exptl_crystal_density_diffrn    3.763
_cod_original_formula_sum        'Mn5 Si5 O15'
_cod_database_code               9003682
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 -0.00085 0.02972 0.14763 0.00760 Mn 0
Mn2 0.00127 0.12683 0.44458 0.00770 Mn 0
Mn3 0.01677 0.20350 0.72977 0.00770 Mn 0
Mn4 0.06199 0.26365 0.02470 0.01140 Mn 0
Mn5 0.99470 0.34929 0.30121 0.01610 Mn 0
Si1 0.20430 0.45080 0.91050 0.00600 Si 0
Si2 0.21210 0.36610 0.65420 0.00560 Si 0
Si3 0.21600 0.57900 0.53030 0.00630 Si 0
Si4 0.21290 0.50720 0.26260 0.00650 Si 0
Si5 0.20380 0.70080 0.12470 0.00620 Si 0
OA1 0.12670 0.06950 0.04030 0.00770 O 0
OA2 0.11810 0.15760 0.32090 0.00820 O 0
OA3 0.11440 0.92230 0.43580 0.00910 O 0
OA4 0.11910 0.01260 0.73080 0.00930 O 0
OA5 0.12990 0.79160 0.85380 0.00930 O 0
OA6 0.09770 0.83340 0.13100 0.00980 O 0
OB1 0.12990 0.32110 0.90200 0.01140 O 0
OB2 0.12460 0.23470 0.61090 0.00870 O 0
OB3 0.12750 0.70960 0.59180 0.01710 O 0
OB4 0.12450 0.38030 0.18630 0.01270 O 0
OC1 0.16810 0.46940 0.77740 0.00860 O 0
OC2 0.16010 0.45530 0.56220 0.01450 O 0
OC3 0.16410 0.54060 0.38810 0.01120 O 0
OC4 0.15640 0.64150 0.22010 0.00880 O 0
OC5 0.14490 0.59290 0.99540 0.00980 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 0003780
