#------------------------------------------------------------------------------
#$Date: 2023-05-23 11:35:25 +0300 (Tue, 23 May 2023) $
#$Revision: 283960 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/36/9003691.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_9003691
loop_
_publ_author_name
'Nelson, W. R.'
'Griffen, D. T.'
_publ_section_title
;
 Crystal chemistry of Zn-rich rhodonite ("fowlerite")
 Sample: 15-4041
 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                108.739
_cell_angle_beta                 103.773
_cell_angle_gamma                82.050
_cell_formula_units_Z            4
_cell_length_a                   9.8905
_cell_length_b                   10.5423
_cell_length_c                   12.2294
_cell_volume                     1170.176
_database_code_amcsd             0003789
_exptl_crystal_density_diffrn    3.694
_cod_original_formula_sum        'Mn3 Zn Ca Si5 O15'
_cod_database_code               9003691
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 -0.00130 0.03113 0.14693 0.00560 Mn 0
Mn2 0.00087 0.12580 0.44409 0.00560 Mn 0
Mn3 0.01664 0.20497 0.72913 0.00570 Mn 0
Zn4 0.06617 0.26347 0.02144 0.00910 Zn 0
Ca5 0.99374 0.35973 0.30711 0.00740 Ca 0
Si1 0.20513 0.44941 0.91111 0.00460 Si 0
Si2 0.21346 0.36663 0.65328 0.00370 Si 0
Si3 0.21825 0.58031 0.52835 0.00380 Si 0
Si4 0.21433 0.50576 0.25898 0.00430 Si 0
Si5 0.20267 0.70038 0.12354 0.00440 Si 0
OA1 0.12750 0.07240 0.04000 0.00650 O 0
OA2 0.11920 0.15760 0.32300 0.00650 O 0
OA3 0.11350 0.92290 0.43670 0.00640 O 0
OA4 0.11920 0.01370 0.73280 0.00700 O 0
OA5 0.13330 0.79050 0.85310 0.00710 O 0
OA6 0.09550 0.83100 0.12810 0.00760 O 0
OB1 0.13030 0.32060 0.90180 0.00860 O 0
OB2 0.12610 0.23640 0.60950 0.00830 O 0
OB3 0.13200 0.71280 0.58680 0.00820 O 0
OB4 0.12640 0.38020 0.17990 0.00870 O 0
OC1 0.17050 0.46830 0.77740 0.00720 O 0
OC2 0.15930 0.46070 0.56400 0.00700 O 0
OC3 0.16650 0.53520 0.38510 0.00710 O 0
OC4 0.15740 0.64170 0.21960 0.00670 O 0
OC5 0.14590 0.59060 0.99480 0.00790 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
;
2023-05-23T09:17:53+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 0003789
