#------------------------------------------------------------------------------
#$Date: 2023-05-23 11:35:25 +0300 (Tue, 23 May 2023) $
#$Revision: 283960 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/36/9003684.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_9003684
loop_
_publ_author_name
'Nelson, W. R.'
'Griffen, D. T.'
_publ_section_title
;
 Crystal chemistry of Zn-rich rhodonite ("fowlerite")
 Sample: 15-4006
 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                108.726
_cell_angle_beta                 103.724
_cell_angle_gamma                82.113
_cell_formula_units_Z            4
_cell_length_a                   9.8456
_cell_length_b                   10.4992
_cell_length_c                   12.2005
_cell_volume                     1157.758
_database_code_amcsd             0003782
_exptl_crystal_density_diffrn    3.733
_cod_original_formula_sum        'Mn3 Zn Ca Si5 O15'
_cod_database_code               9003684
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 -0.00151 0.03115 0.14654 0.00740 Mn 0
Mn2 0.00065 0.12635 0.44397 0.00770 Mn 0
Mn3 0.01668 0.20343 0.72901 0.00750 Mn 0
Zn4 0.06712 0.26312 0.02153 0.01110 Zn 0
Ca5 0.99344 0.35605 0.30399 0.01270 Ca 0
Si1 0.20479 0.44854 0.91124 0.00580 Si 0
Si2 0.21323 0.36551 0.65358 0.00530 Si 0
Si3 0.21695 0.57884 0.52862 0.00580 Si 0
Si4 0.21289 0.50576 0.25926 0.00620 Si 0
Si5 0.20225 0.70063 0.12368 0.00600 Si 0
OA1 0.12710 0.07310 0.03940 0.00810 O 0
OA2 0.11840 0.15810 0.32190 0.00770 O 0
OA3 0.11380 0.92300 0.43680 0.00830 O 0
OA4 0.12010 0.01340 0.73270 0.00810 O 0
OA5 0.13300 0.79070 0.85370 0.00860 O 0
OA6 0.09560 0.83210 0.12780 0.00990 O 0
OB1 0.12980 0.31830 0.90170 0.01010 O 0
OB2 0.12530 0.23460 0.61020 0.00900 O 0
OB3 0.13020 0.71110 0.58800 0.01300 O 0
OB4 0.12400 0.37990 0.17990 0.01110 O 0
OC1 0.17020 0.46790 0.77770 0.00760 O 0
OC2 0.15990 0.45760 0.56320 0.01180 O 0
OC3 0.16490 0.53510 0.38530 0.00980 O 0
OC4 0.15640 0.64310 0.22060 0.00850 O 0
OC5 0.14520 0.58990 0.99510 0.00910 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
;
2023-05-23T09:17:57+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 0003782
