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#$Date: 2013-05-09 16:53:25 +0300 (Thu, 09 May 2013) $
#$Revision: 86000 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/47/9014739.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_9014739
loop_
_publ_author_name
'Agakhanov, A. A.'
'Pautov, L. A.'
'Karpenko, V. Y.'
'Sokolova, E.'
'Hawthorne, F. C.'
_publ_section_title
;
 Kirchhoffite, CsBSi2O6, a new mineral species from the
 Darai-Pioz Alkaline Massif,Tajikistan: Description and crystal structure
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              523
_journal_page_last               529
_journal_volume                  50
_journal_year                    2012
_chemical_compound_source
'Upper Dara-Pioz alkaline massif, Garm district, Tajikistan'
_chemical_formula_sum            'B Cs O6 Si2'
_chemical_name_mineral           Kirchhoffite
_space_group_IT_number           142
_symmetry_space_group_name_Hall  '-I 4bd 2c'
_symmetry_space_group_name_H-M   'I 41/a c d :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   13.019
_cell_length_b                   13.019
_cell_length_c                   12.899
_cell_volume                     2186.308
_database_code_amcsd             0019219
_exptl_crystal_density_diffrn    3.596
_[local]_cod_cif_authors_sg_H-M  'I 41/a c d'
_[local]_cod_chemical_formula_sum_orig 'Cs B Si2 O6'
_cod_database_code               9014739
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,1/2+z
1/4-y,3/4-x,3/4+z
3/4-y,1/4-x,1/4+z
1/4+y,3/4+x,3/4-z
3/4+y,1/4+x,1/4-z
1/4+y,3/4-x,1/4-z
3/4+y,1/4-x,3/4-z
1/4-y,3/4+x,1/4+z
3/4-y,1/4+x,3/4+z
1/2+x,-y,z
+x,1/2-y,1/2+z
1/2-x,y,-z
-x,1/2+y,1/2-z
1/2+x,y,1/2-z
+x,1/2+y,-z
1/2-x,-y,1/2+z
-x,1/2-y,+z
1/4+y,1/4+x,1/4+z
3/4+y,3/4+x,3/4+z
1/4-y,1/4-x,1/4-z
3/4-y,3/4-x,3/4-z
1/4-y,1/4+x,3/4-z
3/4-y,3/4+x,1/4-z
1/4+y,1/4-x,3/4+z
3/4+y,3/4-x,1/4+z
-x,y,1/2+z
1/2-x,1/2+y,+z
x,-y,1/2-z
1/2+x,1/2-y,-z
-x,-y,-z
1/2-x,1/2-y,1/2-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
Cs 0.02010 0.02010 0.01760 -0.00090 0.00231 -0.00231
B 0.01000 0.01000 0.00400 -0.00500 0.00300 -0.00300
Si 0.00960 0.00730 0.00940 0.00050 0.00020 -0.00120
O1 0.02000 0.01500 0.01500 0.00160 -0.00090 0.00340
O2 0.02300 0.01000 0.02100 -0.00080 -0.00200 -0.00540
O3 0.01100 0.02100 0.01300 -0.00450 -0.00170 0.00290
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Cs 0.12323 0.37323 0.12500 0.01930
B 0.33620 0.58620 0.12500 0.00800
Si 0.09119 0.11581 0.33656 0.00880
O1 0.12960 0.14680 0.03630 0.01640
O2 0.13820 0.21910 0.39000 0.01810
O3 0.27400 0.10180 0.14480 0.01510