#------------------------------------------------------------------------------
#$Date: 2023-05-23 11:35:25 +0300 (Tue, 23 May 2023) $
#$Revision: 283960 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/36/9003681.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_9003681
loop_
_publ_author_name
'Nelson, W. R.'
'Griffen, D. T.'
_publ_section_title
;
 Crystal chemistry of Zn-rich rhodonite ("fowlerite")
 Sample: 15-4031
 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                108.651
_cell_angle_beta                 103.217
_cell_angle_gamma                82.308
_cell_formula_units_Z            4
_cell_length_a                   9.8121
_cell_length_b                   10.5187
_cell_length_c                   12.2180
_cell_volume                     1160.630
_database_code_amcsd             0003779
_exptl_crystal_density_diffrn    3.749
_cod_original_formula_sum        'Mn5 Si5 O15'
_cod_database_code               9003681
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 0.00026 0.03004 0.14802 0.00630 Mn 0
Mn2 0.00127 0.12716 0.44510 0.00640 Mn 0
Mn3 0.01627 0.20448 0.73016 0.00640 Mn 0
Mn4 0.05944 0.26430 0.02431 0.00960 Mn 0
Mn5 0.99553 0.35280 0.30368 0.01370 Mn 0
Si1 0.20440 0.45040 0.91130 0.00500 Si 0
Si2 0.21210 0.36640 0.65390 0.00450 Si 0
Si3 0.21660 0.57950 0.53020 0.00490 Si 0
Si4 0.21430 0.50670 0.26180 0.00510 Si 0
Si5 0.20550 0.70090 0.12510 0.00530 Si 0
OA1 0.12750 0.07080 0.04060 0.00770 O 0
OA2 0.11910 0.15750 0.32190 0.00700 O 0
OA3 0.11470 0.92150 0.43630 0.00920 O 0
OA4 0.11890 0.01300 0.73180 0.00790 O 0
OA5 0.12960 0.79000 0.85370 0.00760 O 0
OA6 0.09940 0.83320 0.13130 0.00820 O 0
OB1 0.12830 0.32190 0.90290 0.01030 O 0
OB2 0.12500 0.23590 0.61140 0.00830 O 0
OB3 0.12790 0.71040 0.59050 0.01380 O 0
OB4 0.12640 0.38070 0.18520 0.01110 O 0
OC1 0.16920 0.46950 0.77790 0.00830 O 0
OC2 0.15980 0.45750 0.56310 0.01140 O 0
OC3 0.16520 0.53910 0.38750 0.01030 O 0
OC4 0.15860 0.64130 0.22000 0.00870 O 0
OC5 0.14640 0.59300 0.99550 0.00880 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
;
2023-05-23T09:17:57+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 0003779
