#------------------------------------------------------------------------------
#$Date: 2013-05-09 16:53:25 +0300 (Thu, 09 May 2013) $
#$Revision: 86000 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/59/9015988.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_9015988
loop_
_publ_author_name
'Giustetto, R.'
'Levy, D.'
'Wahyudi, O.'
'Ricchiardi, G.'
'Vitillo, J. G.'
_publ_section_title
;
 Crystal structure refinement of a sepiolite/indigo Maya Blue pigment
 using molecular modelling and synchrotron diffraction
 Note: Sepiolite with indigo forming Maya Blue
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              449
_journal_page_last               466
_journal_volume                  23
_journal_year                    2011
_chemical_compound_source        Synthetic
_chemical_formula_sum            'C1.083 H5.48 Mg2 N0.136 O11.376 Si3'
_chemical_name_mineral           Sepiolite
_space_group_IT_number           52
_symmetry_space_group_name_Hall  '-P 2ab 2n'
_symmetry_space_group_name_H-M   'P n c n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   13.271
_cell_length_b                   27.072
_cell_length_c                   5.2748
_cell_volume                     1895.091
_database_code_amcsd             0018364
_exptl_crystal_density_diffrn    2.350
_[local]_cod_chemical_formula_sum_orig 'Mg2 O11.376 Si3 C1.083 N.136 H5.48'
_cod_database_code               9015988
loop_
_space_group_symop_operation_xyz
x,y,z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,1/2-z
1/2+x,1/2+y,-z
1/2-x,1/2-y,z
x,-y,1/2+z
-x,y,1/2-z
-x,-y,-z
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
Mg1 0.00000 0.03130 0.25000 1.00000 0.01670
Mg2 0.00000 0.07870 0.75000 1.00000 0.01670
Mg3 0.00000 0.14350 0.25000 1.00000 0.01670
Mg4 0.00000 0.20650 0.75000 1.00000 0.01670
O1 0.07960 0.02960 0.58300 1.00000 0.01250
O2 0.09890 0.08030 0.09500 1.00000 0.01250
O3 0.08280 0.14060 0.58100 1.00000 0.01250
Si1 0.19900 0.02990 0.58650 1.00000 0.01180
Si2 0.20370 0.14110 0.57150 1.00000 0.01180
Si3 0.22220 0.19390 0.06030 1.00000 0.01180
O4 0.10150 0.19400 0.08000 1.00000 0.01250
O5 0.23850 0.00300 0.32680 1.00000 0.01250
O6 0.24610 0.08510 0.56300 1.00000 0.01250
O7 0.25610 0.16980 0.32990 1.00000 0.01250
O8 0.26310 0.17390 0.78560 1.00000 0.01250
O9 0.25000 0.25000 0.12400 1.00000 0.01250
Wat10 0.07680 0.25360 0.59000 0.98500 0.02610
Wat11 0.60810 -0.12660 -0.45100 0.56000 0.04000
Wat13 0.50000 0.18080 0.25000 0.43000 0.04000
C1 -0.00300 0.40740 0.30500 0.06770 0.01840
C2 -0.01100 0.45030 0.10300 0.03390 0.01840
C3 -0.01400 0.42100 -0.13700 0.06770 0.01840
C4 -0.02100 0.43680 -0.39400 0.06770 0.01840
C5 -0.02200 0.40120 -0.58500 0.06770 0.01840
N -0.00100 0.36060 0.18500 0.03390 0.01840
Oin -0.01400 0.49570 0.12300 0.03390 0.01840
C2* 0.00000 0.35320 0.19100 0.03390 0.01840
C3* -0.00800 0.36430 -0.08600 0.06770 0.01840
C4* -0.01000 0.33200 -0.29800 0.06770 0.01840
C5* -0.01700 0.35240 -0.54000 0.06770 0.01840
N* -0.01000 0.44290 0.11000 0.03390 0.01840
Oin* 0.00500 0.31210 0.29100 0.03390 0.01840
C1* 0.00300 0.41680 0.57300 0.06770 0.01840
C2** 0.00100 0.47090 0.68700 0.03390 0.01840
C3** 0.00800 0.45980 0.96400 0.06770 0.01840
C4** 0.01000 0.49210 1.17600 0.06770 0.01840
C5** 0.01700 0.47180 1.41900 0.06770 0.01840
N** 0.01000 0.38120 0.76900 0.03390 0.01840
Oin** -0.00500 0.51200 0.58700 0.03390 0.01840
C2*** 0.01100 0.37380 0.77600 0.03390 0.01840
C3*** 0.01400 0.40310 1.01600 0.06770 0.01840
C4*** 0.02100 0.38740 1.27200 0.06770 0.01840
C5*** 0.02200 0.42300 1.46300 0.06770 0.01840
N*** 0.00100 0.46350 0.69300 0.03390 0.01840
Oin*** 0.01400 0.32850 0.75500 0.03390 0.01840
Wat15 -0.08700 0.62130 0.10700 0.57000 0.04000
Wat16 0.17300 0.42810 0.12000 0.19000 0.04000
Wat18 0.11760 0.52680 0.16700 0.22000 0.04000