#------------------------------------------------------------------------------
#$Date: 2023-05-23 11:35:25 +0300 (Tue, 23 May 2023) $
#$Revision: 283960 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/36/9003683.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_9003683
loop_
_publ_author_name
'Nelson, W. R.'
'Griffen, D. T.'
_publ_section_title
;
 Crystal chemistry of Zn-rich rhodonite ("fowlerite")
 Sample: 15-4034
 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                108.671
_cell_angle_beta                 103.177
_cell_angle_gamma                82.284
_cell_formula_units_Z            4
_cell_length_a                   9.7648
_cell_length_b                   10.4912
_cell_length_c                   12.2228
_cell_volume                     1152.475
_database_code_amcsd             0003781
_exptl_crystal_density_diffrn    3.776
_cod_original_formula_sum        'Mn5 Si5 O15'
_cod_database_code               9003683
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 -0.00101 0.02939 0.14751 0.00770 Mn 0
Mn2 0.00116 0.12727 0.44477 0.00830 Mn 0
Mn3 0.01674 0.20328 0.72983 0.00730 Mn 0
Mn4 0.06192 0.26382 0.02522 0.01170 Mn 0
Mn5 0.99427 0.34716 0.29972 0.01610 Mn 0
Si1 0.20450 0.45060 0.91050 0.00660 Si 0
Si2 0.21210 0.36560 0.65420 0.00590 Si 0
Si3 0.21540 0.57860 0.53080 0.00680 Si 0
Si4 0.21220 0.50720 0.26320 0.00680 Si 0
Si5 0.20390 0.70070 0.12480 0.00650 Si 0
OA1 0.12710 0.06970 0.04060 0.00880 O 0
OA2 0.11870 0.15810 0.32080 0.00790 O 0
OA3 0.11480 0.92130 0.43600 0.00880 O 0
OA4 0.12000 0.01290 0.73110 0.00930 O 0
OA5 0.13010 0.79130 0.85370 0.00890 O 0
OA6 0.09800 0.83290 0.13090 0.00970 O 0
OB1 0.12990 0.32050 0.90260 0.01230 O 0
OB2 0.12490 0.23420 0.61110 0.00950 O 0
OB3 0.12600 0.70880 0.59270 0.01710 O 0
OB4 0.12320 0.38010 0.18760 0.01380 O 0
OC1 0.16810 0.46930 0.77750 0.00920 O 0
OC2 0.16060 0.45430 0.56190 0.01480 O 0
OC3 0.16380 0.54220 0.38910 0.01190 O 0
OC4 0.15610 0.64140 0.21990 0.00970 O 0
OC5 0.14530 0.59230 0.99510 0.00930 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
;
2023-05-23T09:17:56+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 0003781
