#------------------------------------------------------------------------------
#$Date: 2023-05-23 11:35:25 +0300 (Tue, 23 May 2023) $
#$Revision: 283960 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/36/9003679.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_9003679
loop_
_publ_author_name
'Nelson, W. R.'
'Griffen, D. T.'
_publ_section_title
;
 Crystal chemistry of Zn-rich rhodonite ("fowlerite")
 Sample: 15-4026
 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                108.644
_cell_angle_beta                 103.159
_cell_angle_gamma                82.308
_cell_formula_units_Z            4
_cell_length_a                   9.7902
_cell_length_b                   10.5184
_cell_length_c                   12.2230
_cell_volume                     1158.776
_database_code_amcsd             0003777
_exptl_crystal_density_diffrn    3.755
_cod_original_formula_sum        'Mn5 Si5 O15'
_cod_database_code               9003679
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 -0.00030 0.02950 0.14790 0.00830 Mn 0
Mn2 0.00120 0.12770 0.44500 0.00840 Mn 0
Mn3 0.01670 0.20390 0.73020 0.00730 Mn 0
Mn4 0.06030 0.26440 0.02520 0.01020 Mn 0
Mn5 0.99440 0.34830 0.30080 0.01490 Mn 0
Si1 0.20490 0.45070 0.91120 0.00700 Si 0
Si2 0.21250 0.36620 0.65440 0.00660 Si 0
Si3 0.21580 0.57910 0.53060 0.00700 Si 0
Si4 0.21300 0.50720 0.26300 0.00680 Si 0
Si5 0.20450 0.70040 0.12470 0.00670 Si 0
OA1 0.12720 0.06940 0.04000 0.00950 O 0
OA2 0.11890 0.15840 0.32110 0.00790 O 0
OA3 0.11440 0.92150 0.43580 0.00780 O 0
OA4 0.11960 0.01340 0.73120 0.00870 O 0
OA5 0.12980 0.79120 0.85390 0.01040 O 0
OA6 0.09920 0.83260 0.13160 0.01110 O 0
OB1 0.12870 0.32140 0.90250 0.01160 O 0
OB2 0.12410 0.23470 0.61100 0.00880 O 0
OB3 0.12690 0.70880 0.59250 0.01510 O 0
OB4 0.12370 0.37980 0.18770 0.01300 O 0
OC1 0.16930 0.46810 0.77810 0.00940 O 0
OC2 0.16100 0.45460 0.56270 0.01430 O 0
OC3 0.16520 0.54170 0.38900 0.01130 O 0
OC4 0.15690 0.64110 0.21950 0.00950 O 0
OC5 0.14540 0.59300 0.99520 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
;
2023-05-23T09:17:58+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 0003777
