#------------------------------------------------------------------------------
#$Date: 2023-05-23 11:35:25 +0300 (Tue, 23 May 2023) $
#$Revision: 283960 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/36/9003687.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_9003687
loop_
_publ_author_name
'Nelson, W. R.'
'Griffen, D. T.'
_publ_section_title
;
 Crystal chemistry of Zn-rich rhodonite ("fowlerite")
 Sample: 15-4027
 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                108.699
_cell_angle_beta                 103.597
_cell_angle_gamma                82.221
_cell_formula_units_Z            4
_cell_length_a                   9.8337
_cell_length_b                   10.4987
_cell_length_c                   12.1966
_cell_volume                     1156.834
_database_code_amcsd             0003785
_exptl_crystal_density_diffrn    3.736
_cod_original_formula_sum        'Mn3 Zn Ca Si5 O15'
_cod_database_code               9003687
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 -0.00129 0.03089 0.14665 0.00730 Mn 0
Mn2 0.00065 0.12699 0.44432 0.00760 Mn 0
Mn3 0.01646 0.20326 0.72930 0.00720 Mn 0
Zn4 0.06612 0.26335 0.02203 0.01110 Zn 0
Ca5 0.99333 0.35410 0.30248 0.01390 Ca 0
Si1 0.20482 0.44858 0.91140 0.00590 Si 0
Si2 0.21307 0.36507 0.65394 0.00530 Si 0
Si3 0.21659 0.57849 0.52910 0.00590 Si 0
Si4 0.21250 0.50579 0.25977 0.00610 Si 0
Si5 0.20261 0.70071 0.12396 0.00600 Si 0
OA1 0.12730 0.07330 0.03930 0.00830 O 0
OA2 0.11850 0.15850 0.32160 0.00820 O 0
OA3 0.11430 0.92260 0.43650 0.00840 O 0
OA4 0.12060 0.01340 0.73290 0.00890 O 0
OA5 0.13250 0.78990 0.85370 0.00830 O 0
OA6 0.09590 0.83220 0.12810 0.00880 O 0
OB1 0.12980 0.31870 0.90210 0.00980 O 0
OB2 0.12550 0.23430 0.61100 0.00930 O 0
OB3 0.12910 0.71000 0.58940 0.01480 O 0
OB4 0.12380 0.37960 0.18100 0.01100 O 0
OC1 0.17010 0.46740 0.77770 0.00850 O 0
OC2 0.16020 0.45620 0.56260 0.01230 O 0
OC3 0.16420 0.53620 0.38590 0.01050 O 0
OC4 0.15620 0.64270 0.22050 0.00850 O 0
OC5 0.14520 0.59030 0.99530 0.00920 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
;
2023-05-23T09:17:56+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 0003785
