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#$Date: 2010-06-10 18:11:07 +0300 (Thu, 10 Jun 2010) $
#$Revision: 1210 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9001237.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_9001237
loop_
_publ_author_name
'Finger, L. W.'
'Hazen, R. M.'
'Hemley, R. J.'
_publ_section_title
;
 BaCuSi2O6: a new cyclosilicate with four-membered tetrahedral rings
;
_journal_name_full               'American Mineralogist'
_journal_page_first              952
_journal_page_last               955
_journal_volume                  74
_journal_year                    1989
_chemical_formula_sum            'Ba Cu O6 Si2'
_chemical_name_mineral           BaCuSi2O6
_space_group_IT_number           119
_symmetry_space_group_name_Hall  'I -4 -2'
_symmetry_space_group_name_H-M   'I -4 m 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   7.042
_cell_length_b                   7.042
_cell_length_c                   11.133
_cell_volume                     552.083
_exptl_crystal_density_diffrn    4.247
_[local]_cod_chemical_formula_sum_orig 'Ba Cu Si2 O6'
_cod_database_code               9001237
_amcsd_database_code             AMCSD#0001263
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2+y,1/2+z
y,x,-z
1/2+y,1/2+x,1/2-z
y,-x,-z
1/2+y,1/2-x,1/2-z
x,-y,z
1/2+x,1/2-y,1/2+z
-x,-y,z
1/2-x,1/2-y,1/2+z
-y,-x,-z
1/2-y,1/2-x,1/2-z
-y,x,-z
1/2-y,1/2+x,1/2-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
Ba1 0.01633 0.01633 0.01494 0.00000 0.00000 0.00000
Ba2 0.01633 0.01633 0.00747 0.00000 0.00000 0.00000
Cu 0.01228 0.00178 0.01319 0.00000 0.00000 0.00000
Si 0.00417 0.00417 0.01319 -0.00063 0.00381 -0.00381
O1 0.02153 0.03040 0.01771 -0.01899 -0.00127 0.00632
O2 0.01774 0.00633 0.02405 0.00000 0.00254 0.00000
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ba1 0.50000 0.00000 0.25000
Ba2 0.00000 0.50000 0.25000
Cu 0.00000 0.00000 0.12250
Si 0.27590 0.27590 0.00000
O1 0.21850 0.16450 0.11900
O2 0.74290 0.00000 0.53000