#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/40/4114080.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_4114080
loop_
_publ_author_name
'Lobo, R. F.'
'Davis, M. E.'
_publ_section_title
;
 CIT-1: A New Molecular Sieve with Intersecting Pores Bounded by 10- and
 12-Rings
;
_journal_name_full               'J. Am. Chem. Soc.'
_journal_page_first              3766
_journal_page_last               3779
_journal_paper_doi               10.1021/ja00118a013
_journal_volume                  117
_journal_year                    1995
_chemical_formula_sum            'O112 Si56'
_chemical_name_systematic        CIT-1
_space_group_IT_number           12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 68.913
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   22.6242
_cell_length_b                   13.3503
_cell_length_c                   12.3642
_cell_volume                     3484.402
_cod_data_source_file            CT1.cif
_cod_data_source_block           CON
_cod_original_sg_symbol_H-M      C12/m1
_cod_original_formula_sum        'Si56 O112'
_cod_database_code               4114080
loop_
_symmetry_equiv_pos_as_xyz
+x,+y,+z
1/2+x,1/2+y,+z
-x,+y,-z
1/2-x,1/2+y,-z
-x,-y,-z
1/2-x,1/2-y,-z
+x,-y,+z
1/2+x,1/2-y,+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_B_iso_or_equiv
_atom_site_occupancy
SI1 Si 0.0677 0.1102 0.4914 1.48 1.0
SI2 Si 0.1567 0.1889 0.2510 1.48 1.0
SI3 Si 0.0734 0.1204 0.7390 1.48 1.0
SI4 Si 0.2879 0.1171 0.1026 1.48 1.0
SI5 Si 0.2770 0.1141 0.8607 1.48 1.0
SI6 Si 0.0738 0.1195 0.1043 1.48 1.0
SI7 Si 0.1480 0.1898 0.8835 1.48 1.0
O8 O 0.0763 0.0000 0.4256 1.42 1.0
O9 O 0.0784 0.1380 0.6085 1.42 1.0
O1 O 0.1205 0.1669 0.3814 1.42 1.0
O2 O 0.0000 0.1458 0.5000 1.42 1.0
O3 O 0.2185 0.1200 0.2009 1.42 1.0
O4 O 0.1097 0.1569 0.1860 1.42 1.0
O5 O 0.1728 0.3005 0.2109 1.42 1.0
O6 O 0.0852 0.0000 0.7309 1.42 1.0
O7 O 0.0003 0.1379 0.8223 1.42 1.0
O8 O 0.1271 0.1859 0.7717 1.42 1.0
O9 O 0.3045 0.0000 0.1272 1.42 1.0
O10 O 0.2721 0.1330 0.9904 1.42 1.0
O11 O 0.3442 0.1888 0.0983 1.42 1.0
O12 O 0.2102 0.1217 0.8382 1.42 1.0
O13 O 0.3046 0.0000 0.8219 1.42 1.0
O14 O 0.0873 0.0000 0.1087 1.42 1.0
O15 O 0.0837 0.1783 0.9900 1.42 1.0
