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#$Date: 2014-07-12 11:06:43 +0300 (Sat, 12 Jul 2014) $
#$Revision: 120115 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/36/9013686.cif $
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#
# 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_9013686
loop_
_publ_author_name
'Galuskina, I. O.'
'Lazic, B.'
'Armbruster, T.'
'Galuskin, E. V.'
'Gazeev, V. M.'
'Zadov, A. E.'
'Pertsev, N. N.'
'Jezak, L.'
'Wrzalik, R.'
'Gurbanov, A. G.'
_publ_section_title
;
 Kumtyubeite Ca5(SiO4)2F2 - A new calcium mineral of the humite group from
 Northern Caucasus, Kabardino-Balkaria, Russia
 Locality: Northern Caucasus, Kabardino-Balkaria, Russia
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1361
_journal_page_last               1370
_journal_volume                  94
_journal_year                    2009
_chemical_formula_sum            'Ca5 F1.4 H0.6 O8.6 Si2'
_chemical_name_mineral           Kumtyubeite
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 108.8625
_cell_angle_gamma                90
_cell_length_a                   11.44637
_cell_length_b                   5.05135
_cell_length_c                   8.85234
_cell_volume                     484.352
_exptl_crystal_density_diffrn    2.889
_[local]_cod_chemical_formula_sum_orig 'Ca5 Si2 O8.6 F1.4 H.6'
_cod_database_code               9013686
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,z
1/2-x,1/2+y,-z
-x,-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
Ca1 0.00913 0.00746 0.00819 -0.00112 0.00090 -0.00114
Ca2 0.00735 0.00832 0.00829 0.00047 0.00295 -0.00020
Ca3 0.00878 0.00876 0.00740 -0.00004 0.00269 0.00086
Si1 0.00674 0.00521 0.00647 0.00006 0.00201 -0.00006
O1 0.00750 0.00880 0.00980 -0.00010 0.00310 -0.00020
O2 0.00860 0.00870 0.00780 0.00020 0.00100 0.00070
O3 0.00990 0.00850 0.00770 0.00040 0.00350 -0.00030
O4 0.01070 0.00610 0.01130 0.00000 0.00350 -0.00010
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
Ca1 0.50000 0.00000 0.50000 1.00000 0.00872
Ca2 0.16958 0.00430 0.30946 1.00000 0.00788
Ca3 0.38125 0.00820 0.07805 1.00000 0.00829
Si1 0.35382 0.57472 0.29754 1.00000 0.00617
O1 0.48464 0.70458 0.29303 1.00000 0.00864
O2 0.24752 0.70644 0.14423 1.00000 0.00875
O3 0.33001 0.70447 0.45559 1.00000 0.00855
O4 0.35279 0.25353 0.29649 1.00000 0.00938
O5 0.04660 0.21610 0.07430 0.30000 0.01300
F5 0.05554 0.25810 0.09880 0.70000 0.01300
H 0.01500 0.05200 0.02400 0.30000 0.05000
_journal_paper_doi 10.2138/am.2009.3256