#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/34/8103480.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_8103480
loop_
_publ_author_name
'Rius, J.'
'Gies, H.'
_publ_section_title
;
 Ab-initio structure determination of zeolite RUB-10 from low resolution
 X-ray powder diffraction data
;
_journal_name_full
'Zeitschrift fuer Kristallographie (149,1979-)'
_journal_page_first              475
_journal_page_last               480
_journal_volume                  210
_journal_year                    1995
_chemical_formula_sum            'B4 N4 O72 Si32'
_chemical_name_systematic        '(N (C H3)4)4 (Si32 B4 O72)'
_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                 113.5
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   13.112
_cell_length_b                   12.903
_cell_length_c                   12.407
_cell_volume                     1924.971
_citation_journal_id_ASTM        ZEKRDZ
_cod_data_source_file            boron4-x_119.cif
_cod_data_source_block           B4N4O72Si32
_cod_original_sg_symbol_Hall     '-P 2ybc (z,y,-x)'
_cod_database_code               8103480
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+1/2,y+1/2,-z
-x,-y,-z
x-1/2,-y-1/2,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
O1 O-2 0.158 0.138 0.023 1 0.0
O9 O-2 0.003 0.193 0.378 1 0.0
O17 O-2 0.175 0.856 0.334 1 0.0
O3 O-2 0.373 0.194 0.07 1 0.0
Si9 Si+4 0.934 0.792 0.071 1 0.0
O13 O-2 0.11 0.31 0.569 1 0.0
Si1 Si+4 0.287 0.127 0.107 1 0.0
N1 N+1 0.664 0.98 0.264 1 0.0
O2 O-2 0.342 0.01 0.095 1 0.0
Si8 Si+4 0.049 0.881 0.319 1 0.0
Si3 Si+4 0.062 0.124 0.309 1 0.0
O14 O-2 0.973 0.17 0.575 1 0.0
O12 O-2 0.825 0.113 0.029 1 0.0
B1 B+3 0.302 0.112 0.35 1 0.0
O10 O-2 0.023 0.161 0.174 1 0.0
O4 O-2 0.297 0.153 0.238 1 0.0
O8 O-2 0.029 0.005 0.32 1 0.0
O16 O-2 0.387 0.825 0.057 1 0.0
Si4 Si+4 0.923 0.195 0.057 1 0.0
Si5 Si+4 -0.004 0.252 0.49 1 0.0
O18 O-2 0.957 0.836 0.2 1 0.0
O6 O-2 0.391 0.171 0.439 1 0.0
O5 O-2 0.196 0.137 0.36 1 0.0
O15 O-2 0.281 0.853 0.202 1 0.0
O7 O-2 0.328 0 0.365 1 0.0
Si6 Si+4 0.292 0.889 0.082 1 0.0
Si7 Si+4 0.296 0.879 0.334 1 0.0
O11 O-2 0.951 0.194 0.943 1 0.0
