#------------------------------------------------------------------------------
#$Date: 2023-05-23 11:35:25 +0300 (Tue, 23 May 2023) $
#$Revision: 283960 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/37/9013796.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_9013796
loop_
_publ_author_name
'Abdu, Y. A.'
'Hawthorne, F. C.'
_publ_section_title
;
 Crystal structure and Mossbauer spectroscopy of tschermakite from the ruby
 locality at Fiskenaesset, Greenland
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              917
_journal_page_last               926
_journal_paper_doi               10.3749/canmin.47.4.917
_journal_volume                  47
_journal_year                    2009
_chemical_compound_source        'Fiskenaesset, Greenland'
_chemical_formula_sum
'Al2.37 Ca1.8 Cr0.2 Fe0.47 H2 K0.1 Mg3.66 Na0.88 O24 Si6.44'
_chemical_name_mineral           Tschermakite
_space_group_IT_number           12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 105.063
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.8059
_cell_length_b                   17.9721
_cell_length_c                   5.3012
_cell_volume                     902.144
_database_code_amcsd             0006297
_exptl_crystal_density_diffrn    3.139
_cod_original_formula_sum
'Na.88 K.1 Mg3.66 Fe.47 Al2.37 Cr.2 Ca1.8 Si6.44 O24 H2'
_cod_database_code               9013796
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
-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_occupancy
_atom_site_U_iso_or_equiv
_atom_site_type_symbol
_atom_site_attached_hydrogens
NaA2 0.50000 -0.02800 0.00000 0.28000 0.02400 Na 0
NaAm 0.52100 0.00000 0.05600 0.13000 0.02400 Na 0
KAm 0.52100 0.00000 0.05600 0.05000 0.02400 K 0
MgM1 0.00000 0.08899 0.50000 0.93000 0.00840 Mg 0
FeM1 0.00000 0.08899 0.50000 0.07000 0.00840 Fe 0
MgM2 0.00000 0.17630 0.00000 0.48000 0.00630 Mg 0
AlM2 0.00000 0.17630 0.00000 0.38000 0.00630 Al 0
CrM2 0.00000 0.17630 0.00000 0.10000 0.00630 Cr 0
FeM2 0.00000 0.17630 0.00000 0.04000 0.00630 Fe 0
MgM3 0.00000 0.00000 0.00000 0.84000 0.00760 Mg 0
AlM3 0.00000 0.00000 0.00000 0.05000 0.00760 Al 0
FeM3 0.00000 0.00000 0.00000 0.11000 0.00760 Fe 0
CaM4 0.00000 0.27940 0.50000 0.90000 0.01250 Ca 0
NaM4 0.00000 0.27940 0.50000 0.03000 0.01250 Na 0
FeM4 0.00000 0.27940 0.50000 0.07000 0.01250 Fe 0
SiT1 0.28110 0.08569 0.30170 0.67000 0.00770 Si 0
AlT1 0.28110 0.08569 0.30170 0.33000 0.00770 Al 0
SiT2 0.29140 0.17326 0.81360 0.94000 0.00850 Si 0
AlT2 0.29140 0.17326 0.81360 0.06000 0.00850 Al 0
O1 0.10660 0.08940 0.21360 1.00000 0.01190 O 0
O2 0.11890 0.17360 0.73570 1.00000 0.01060 O 0
O3 0.10999 0.00000 0.71460 1.00000 0.01130 O 0
O4 0.36840 0.25100 0.79180 1.00000 0.01340 O 0
O5 0.35095 0.14020 0.11140 1.00000 0.01380 O 0
O6 0.34330 0.11830 0.60450 1.00000 0.01400 O 0
O7 0.33680 0.00000 0.28090 1.00000 0.01730 O 0
H 0.21300 0.00000 0.78200 1.00000 0.06000 H 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
;
2023-05-23T09:21:54+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 0006297
