#------------------------------------------------------------------------------
#$Date: 2023-05-23 11:35:25 +0300 (Tue, 23 May 2023) $
#$Revision: 283960 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/36/9003686.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_9003686
loop_
_publ_author_name
'Nelson, W. R.'
'Griffen, D. T.'
_publ_section_title
;
 Crystal chemistry of Zn-rich rhodonite ("fowlerite")
 Sample: 15-4020
 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            'Ca Mn3 O15 Si5 Zn'
_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                108.751
_cell_angle_beta                 103.751
_cell_angle_gamma                82.091
_cell_formula_units_Z            4
_cell_length_a                   9.8393
_cell_length_b                   10.4941
_cell_length_c                   12.1977
_cell_volume                     1155.872
_database_code_amcsd             0003784
_exptl_crystal_density_diffrn    3.739
_cod_original_formula_sum        'Mn3 Zn Ca Si5 O15'
_cod_database_code               9003686
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 -0.00166 0.03116 0.14652 0.00680 Mn 0
Mn2 0.00066 0.12629 0.44394 0.00690 Mn 0
Mn3 0.01659 0.20350 0.72902 0.00680 Mn 0
Zn4 0.06736 0.26305 0.02148 0.01000 Zn 0
Ca5 0.99327 0.35632 0.30409 0.01170 Ca 0
Si1 0.20478 0.44852 0.91125 0.00530 Si 0
Si2 0.21313 0.36537 0.65353 0.00470 Si 0
Si3 0.21691 0.57916 0.52866 0.00530 Si 0
Si4 0.21294 0.50565 0.25923 0.00580 Si 0
Si5 0.20221 0.70052 0.12350 0.00550 Si 0
OA1 0.12720 0.07310 0.03940 0.00760 O 0
OA2 0.11830 0.15810 0.32200 0.00740 O 0
OA3 0.11380 0.92290 0.43640 0.00770 O 0
OA4 0.12040 0.01360 0.73310 0.00810 O 0
OA5 0.13310 0.79020 0.85300 0.00870 O 0
OA6 0.09530 0.83200 0.12770 0.00800 O 0
OB1 0.13000 0.31880 0.90180 0.00950 O 0
OB2 0.12620 0.23440 0.61020 0.00810 O 0
OB3 0.13010 0.71180 0.58800 0.01190 O 0
OB4 0.12380 0.37980 0.17990 0.01060 O 0
OC1 0.17000 0.46770 0.77770 0.00780 O 0
OC2 0.15990 0.45770 0.56340 0.01030 O 0
OC3 0.16470 0.53520 0.38520 0.00940 O 0
OC4 0.15610 0.64290 0.22030 0.00800 O 0
OC5 0.14540 0.58960 0.99510 0.00820 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
;
2023-05-23T09:17:55+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 0003784
