#------------------------------------------------------------------------------
#$Date: 2023-05-23 11:35:25 +0300 (Tue, 23 May 2023) $
#$Revision: 283960 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/36/9003688.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_9003688
loop_
_publ_author_name
'Nelson, W. R.'
'Griffen, D. T.'
_publ_section_title
;
 Crystal chemistry of Zn-rich rhodonite ("fowlerite")
 Sample: 15-4028
 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                108.727
_cell_angle_beta                 103.705
_cell_angle_gamma                82.082
_cell_formula_units_Z            4
_cell_length_a                   9.8640
_cell_length_b                   10.5237
_cell_length_c                   12.2180
_cell_volume                     1164.330
_database_code_amcsd             0003786
_exptl_crystal_density_diffrn    3.712
_cod_original_formula_sum        'Mn3 Zn Ca Si5 O15'
_cod_database_code               9003688
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 -0.00128 0.03111 0.14683 0.00660 Mn 0
Mn2 0.00093 0.12617 0.44421 0.00660 Mn 0
Mn3 0.01673 0.20418 0.72918 0.00660 Mn 0
Zn4 0.06598 0.26339 0.02164 0.01020 Zn 0
Ca5 0.99395 0.35807 0.30592 0.01020 Ca 0
Si1 0.20500 0.44935 0.91108 0.00510 Si 0
Si2 0.21304 0.36632 0.65348 0.00470 Si 0
Si3 0.21770 0.57982 0.52867 0.00470 Si 0
Si4 0.21395 0.50607 0.25940 0.00540 Si 0
Si5 0.20285 0.70063 0.12388 0.00540 Si 0
OA1 0.12700 0.07220 0.03970 0.00750 O 0
OA2 0.11880 0.15770 0.32250 0.00740 O 0
OA3 0.11350 0.92300 0.43650 0.00760 O 0
OA4 0.11940 0.01310 0.73250 0.00780 O 0
OA5 0.13290 0.79010 0.85290 0.00780 O 0
OA6 0.09570 0.83200 0.12840 0.00880 O 0
OB1 0.12980 0.32000 0.90150 0.00920 O 0
OB2 0.12540 0.23600 0.61020 0.00800 O 0
OB3 0.13100 0.71220 0.58720 0.01040 O 0
OB4 0.12580 0.38070 0.18040 0.01020 O 0
OC1 0.17060 0.46860 0.77770 0.00750 O 0
OC2 0.15970 0.45920 0.56350 0.00930 O 0
OC3 0.16620 0.53540 0.38550 0.00920 O 0
OC4 0.15710 0.64230 0.22030 0.00780 O 0
OC5 0.14570 0.59070 0.99514 0.00810 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
;
2023-05-23T09:17:54+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 0003786
