#------------------------------------------------------------------------------
#$Date: 2010-04-10 21:37:29 +0300 (Sat, 10 Apr 2010) $
#$Revision: 1071 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9008309.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_9008309
loop_
_publ_author_name
'Gies, H.'
_publ_section_title
;
 Studies on clathrasils. III. Crystal structure of
 melanophlogite, a natural clathrate compound of silica
;
_journal_name_full               'Zeitschrift fur Kristallographie'
_journal_page_first              247
_journal_page_last               257
_journal_volume                  164
_journal_year                    1983
_chemical_formula_sum            'C1.66 N2.34 O46 Si23'
_chemical_name_mineral           Melanophlogite
_space_group_IT_number           223
_symmetry_space_group_name_Hall  '-P 4n 2 3'
_symmetry_space_group_name_H-M   'P m -3 n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   13.436
_cell_length_b                   13.436
_cell_length_c                   13.436
_cell_volume                     2425.549
_exptl_crystal_density_diffrn    1.964
_[local]_cod_data_source_file    cifdata.txt
_[local]_cod_data_source_block   'global_10111'
_[local]_cod_cif_authors_sg_H-M  'P m 3 n'
_[local]_cod_chemical_formula_sum_orig 'N2.34 C1.66 Si23 O46'
_cod_database_code               9008309
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
z,-x,y
-y,z,-x
x,-y,z
-z,x,-y
y,-z,x
-x,y,-z
1/2+x,1/2-z,1/2-y
1/2-z,1/2+y,1/2+x
1/2+y,1/2-x,1/2-z
1/2-x,1/2+z,1/2+y
1/2+z,1/2-y,1/2-x
1/2-y,1/2+x,1/2+z
1/2+x,1/2+z,1/2+y
1/2-z,1/2-y,1/2-x
1/2+y,1/2+x,1/2+z
1/2-x,1/2-z,1/2-y
1/2+z,1/2+y,1/2+x
1/2-y,1/2-x,1/2-z
z,x,-y
-y,-z,x
x,y,-z
-z,-x,y
y,z,-x
-x,-y,z
-z,x,y
y,-z,-x
-x,y,z
z,-x,-y
-y,z,x
x,-y,-z
1/2-x,1/2+z,1/2-y
1/2+z,1/2-y,1/2+x
1/2-y,1/2+x,1/2-z
1/2+x,1/2-z,1/2+y
1/2-z,1/2+y,1/2-x
1/2+y,1/2-x,1/2+z
1/2-x,1/2-z,1/2+y
1/2+z,1/2+y,1/2-x
1/2-y,1/2-x,1/2+z
1/2+x,1/2+z,1/2-y
1/2-z,1/2-y,1/2+x
1/2+y,1/2+x,1/2-z
-z,-x,-y
y,z,x
-x,-y,-z
z,x,y
-y,-z,-x
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
N56 0.25000 0.50000 0.00000 0.78000 ?
C56 0.25000 0.50000 0.00000 0.22000 ?
C5 0.00000 0.00000 0.00000 1.00000 ?
Si1 0.00000 0.30980 0.11420 1.00000 0.02167
Si2 0.18260 0.18260 0.18260 1.00000 0.02180
Si3 0.25000 0.00000 0.50000 1.00000 0.01810
O1 0.09630 0.24650 0.13600 1.00000 0.06183
O2 0.00000 0.40560 0.18130 1.00000 0.06054
O3 0.34230 0.00000 0.00000 1.00000 0.03497
O4 0.25000 0.25000 0.25000 1.00000 0.07360
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
N56 0.24300 1.01000 0.24300 0.00000 0.00000 0.00000
C56 0.24300 1.01000 0.24300 0.00000 0.00000 0.00000
C5 0.17400 0.17400 0.17400 0.00000 0.00000 0.00000
Si1 0.02590 0.01930 0.01980 0.00000 0.00000 -0.00200
Si2 0.02180 0.02180 0.02180 -0.00020 -0.00020 -0.00020
Si3 0.01270 0.02080 0.02080 0.00000 0.00000 0.00000
O1 0.05360 0.06730 0.06460 0.03220 -0.01250 0.01070
O2 0.10220 0.03680 0.04260 0.00000 0.00000 -0.02560
O3 0.03830 0.01640 0.05020 0.00000 0.00000 0.00000
O4 0.07360 0.07360 0.07360 -0.02690 -0.02690 -0.02690