#------------------------------------------------------------------------------
#$Date: 2016-02-16 14:49:47 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176465 $
#$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
 Locality: 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_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_length_a                   9.8059
_cell_length_b                   17.9721
_cell_length_c                   5.3012
_cell_volume                     902.144
_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_
_symmetry_equiv_pos_as_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_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
MgM1 0.01010 0.00880 0.00710 0.00000 0.00350 0.00000
FeM1 0.01010 0.00880 0.00710 0.00000 0.00350 0.00000
MgM2 0.00660 0.00670 0.00590 0.00000 0.00200 0.00000
AlM2 0.00660 0.00670 0.00590 0.00000 0.00200 0.00000
CrM2 0.00660 0.00670 0.00590 0.00000 0.00200 0.00000
FeM2 0.00660 0.00670 0.00590 0.00000 0.00200 0.00000
MgM3 0.00880 0.00670 0.00700 0.00000 0.00160 0.00000
AlM3 0.00880 0.00670 0.00700 0.00000 0.00160 0.00000
FeM3 0.00880 0.00670 0.00700 0.00000 0.00160 0.00000
CaM4 0.01330 0.01370 0.01210 0.00000 0.00640 0.00000
NaM4 0.01330 0.01370 0.01210 0.00000 0.00640 0.00000
FeM4 0.01330 0.01370 0.01210 0.00000 0.00640 0.00000
SiT1 0.00740 0.00810 0.00760 -0.00100 0.00190 -0.00040
AlT1 0.00740 0.00810 0.00760 -0.00100 0.00190 -0.00040
SiT2 0.00820 0.00940 0.00800 0.00000 0.00240 0.00080
AlT2 0.00820 0.00940 0.00800 0.00000 0.00240 0.00080
O1 0.01010 0.01670 0.00920 -0.00200 0.00310 -0.00100
O2 0.00730 0.01250 0.01130 0.00040 0.00150 0.00140
O3 0.01050 0.01250 0.01120 0.00000 0.00320 0.00000
O4 0.01550 0.01190 0.01440 -0.00250 0.00670 0.00030
O5 0.01130 0.01710 0.01220 0.00070 0.00150 0.00410
O6 0.01130 0.01740 0.01350 0.00190 0.00360 -0.00460
O7 0.01470 0.01500 0.02190 0.00000 0.00410 0.00000
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
NaA2 0.50000 -0.02800 0.00000 0.28000 0.02400
NaAm 0.52100 0.00000 0.05600 0.13000 0.02400
KAm 0.52100 0.00000 0.05600 0.05000 0.02400
MgM1 0.00000 0.08899 0.50000 0.93000 0.00840
FeM1 0.00000 0.08899 0.50000 0.07000 0.00840
MgM2 0.00000 0.17630 0.00000 0.48000 0.00630
AlM2 0.00000 0.17630 0.00000 0.38000 0.00630
CrM2 0.00000 0.17630 0.00000 0.10000 0.00630
FeM2 0.00000 0.17630 0.00000 0.04000 0.00630
MgM3 0.00000 0.00000 0.00000 0.84000 0.00760
AlM3 0.00000 0.00000 0.00000 0.05000 0.00760
FeM3 0.00000 0.00000 0.00000 0.11000 0.00760
CaM4 0.00000 0.27940 0.50000 0.90000 0.01250
NaM4 0.00000 0.27940 0.50000 0.03000 0.01250
FeM4 0.00000 0.27940 0.50000 0.07000 0.01250
SiT1 0.28110 0.08569 0.30170 0.67000 0.00770
AlT1 0.28110 0.08569 0.30170 0.33000 0.00770
SiT2 0.29140 0.17326 0.81360 0.94000 0.00850
AlT2 0.29140 0.17326 0.81360 0.06000 0.00850
O1 0.10660 0.08940 0.21360 1.00000 0.01190
O2 0.11890 0.17360 0.73570 1.00000 0.01060
O3 0.10999 0.00000 0.71460 1.00000 0.01130
O4 0.36840 0.25100 0.79180 1.00000 0.01340
O5 0.35095 0.14020 0.11140 1.00000 0.01380
O6 0.34330 0.11830 0.60450 1.00000 0.01400
O7 0.33680 0.00000 0.28090 1.00000 0.01730
H 0.21300 0.00000 0.78200 1.00000 0.06000