#------------------------------------------------------------------------------
#$Date: 2010-04-10 21:37:29 +0300 (Sat, 10 Apr 2010) $
#$Revision: 1071 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9000118.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_9000118
loop_
_publ_author_name
'Haase, D. J.'
'Weiss, E. J.'
'Steinfink, H.'
_publ_section_title
;
 The crystal structure of a hexamethylene-diamine-vermiculite complex
;
_journal_name_full               'American Mineralogist'
_journal_page_first              261
_journal_page_last               270
_journal_volume                  48
_journal_year                    1963
_chemical_formula_sum            'C12 Mg3 N4 O12 Si4'
_chemical_name_mineral           Vermiculite
_space_group_IT_number           5
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_cell_angle_alpha                90
_cell_angle_beta                 97.0
_cell_angle_gamma                90
_cell_length_a                   5.33
_cell_length_b                   9.18
_cell_length_c                   17.12
_cell_volume                     831.427
_exptl_crystal_density_diffrn    2.306
_[local]_cod_data_source_file    cifdata.txt
_[local]_cod_data_source_block   'global_121'
_[local]_cod_chemical_formula_sum_orig 'Mg3 Si4 O12 N4 C12'
_cod_database_code               9000118
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
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Mg1 0.00000 0.00000 0.00000
Mg2 0.00000 0.33300 0.00000
Mg3 0.00000 0.66700 0.00000
Si1 0.39670 0.99200 0.16070
Si2 0.39670 0.33300 0.16070
Ob 0.35790 0.99200 0.06240
Ob 0.35790 0.34800 0.06240
Ob 0.35790 0.66170 0.06240
O1 0.43220 0.17750 0.17750
O2 0.14820 0.40400 0.19600
O3 0.14820 0.92900 0.19600
N1 0.32000 0.16000 0.33000
C1 0.15000 0.18750 0.39250
C2 0.13000 0.34750 0.40350
C3 -0.04000 0.37500 0.46900
C4 -0.06000 0.53500 0.48000
C5 -0.23000 0.56250 0.54550
C6 0.75000 0.72250 0.55650
N2 -0.42000 0.75000 0.61900