#------------------------------------------------------------------------------
#$Date: 2023-05-23 11:35:25 +0300 (Tue, 23 May 2023) $
#$Revision: 283960 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/36/9003685.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_9003685
loop_
_publ_author_name
'Nelson, W. R.'
'Griffen, D. T.'
_publ_section_title
;
 Crystal chemistry of Zn-rich rhodonite ("fowlerite")
 Sample: 15-4014
 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                108.748
_cell_angle_beta                 103.781
_cell_angle_gamma                82.037
_cell_formula_units_Z            4
_cell_length_a                   9.8768
_cell_length_b                   10.5222
_cell_length_c                   12.2180
_cell_volume                     1165.125
_database_code_amcsd             0003783
_exptl_crystal_density_diffrn    3.710
_cod_original_formula_sum        'Mn3 Zn Ca Si5 O15'
_cod_database_code               9003685
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 -0.00146 0.03131 0.14668 0.00790 Mn 0
Mn2 0.00075 0.12599 0.44403 0.00800 Mn 0
Mn3 0.01672 0.20418 0.72898 0.00810 Mn 0
Zn4 0.06686 0.26320 0.02122 0.01140 Zn 0
Ca5 0.99362 0.35906 0.30631 0.01040 Ca 0
Si1 0.20495 0.44901 0.91116 0.00650 Si 0
Si2 0.21321 0.36630 0.65340 0.00580 Si 0
Si3 0.21794 0.57993 0.52844 0.00610 Si 0
Si4 0.21385 0.50566 0.25871 0.00660 Si 0
Si5 0.20233 0.70059 0.12362 0.00680 Si 0
OA1 0.12740 0.07300 0.03970 0.00910 O 0
OA2 0.11880 0.15770 0.32250 0.00880 O 0
OA3 0.11340 0.92300 0.43660 0.00850 O 0
OA4 0.11960 0.01360 0.73280 0.00890 O 0
OA5 0.13310 0.79020 0.85300 0.00930 O 0
OA6 0.09540 0.83140 0.12760 0.00970 O 0
OB1 0.12980 0.31960 0.90140 0.01050 O 0
OB2 0.12600 0.23590 0.61000 0.00980 O 0
OB3 0.13160 0.71250 0.58670 0.01100 O 0
OB4 0.12560 0.38030 0.17940 0.01080 O 0
OC1 0.17060 0.46800 0.77760 0.00870 O 0
OC2 0.15950 0.45970 0.56390 0.00980 O 0
OC3 0.16630 0.53460 0.38500 0.01010 O 0
OC4 0.15660 0.64260 0.22020 0.00910 O 0
OC5 0.14550 0.58990 0.99510 0.00990 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 0003783
