#------------------------------------------------------------------------------
#$Date: 2018-07-19 03:38:50 +0300 (Thu, 19 Jul 2018) $
#$Revision: 209120 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/07/9000795.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_9000795
loop_
_publ_author_name
'Anderson, C. S.'
'Bailey, S. W.'
_publ_section_title
;
 A new cation ordering pattern in amesite-2H2
 Locality: Saranovskoye chromite deposit, North Urals Mountains, USSR
;
_journal_name_full               'American Mineralogist'
_journal_page_first              185
_journal_page_last               195
_journal_volume                  66
_journal_year                    1981
_chemical_formula_sum            'Al1.989 H4 Mg1.962 O9 Si1.026'
_chemical_name_mineral           Amesite
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'C 1'
_space_group_name_H-M_alt        'C 1'
_cell_angle_alpha                90.1
_cell_angle_beta                 90.3
_cell_angle_gamma                90
_cell_length_a                   5.307
_cell_length_b                   9.195
_cell_length_c                   14.067
_cell_volume                     686.429
_exptl_crystal_density_diffrn    2.692
_cod_original_formula_sum        'Si1.026 Al1.989 Mg1.962 O9 H4'
_cod_database_code               9000795
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 x+1/2,y+1/2,z
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
Si1 0.01940 0.01499 0.01403 0.00321 0.00113 -0.00066
Al1 0.01940 0.01499 0.01403 0.00321 0.00113 -0.00066
Si2 0.01741 0.01328 0.01604 0.00198 0.00189 -0.00131
Al2 0.01741 0.01328 0.01604 0.00198 0.00189 -0.00131
Si11 0.01955 0.01328 0.01604 0.00297 0.00113 -0.00066
Al11 0.01955 0.01328 0.01604 0.00297 0.00113 -0.00066
Si22 0.01983 0.01371 0.01303 0.00148 0.00038 -0.00066
Al22 0.01983 0.01371 0.01303 0.00148 0.00038 -0.00066
Mg1 0.01641 0.01371 0.01504 0.00099 0.00189 0.00000
Al1 0.01641 0.01371 0.01504 0.00099 0.00189 0.00000
Mg2 0.01926 0.01670 0.01804 0.00198 0.00076 -0.00066
Al2 0.01926 0.01670 0.01804 0.00198 0.00076 -0.00066
Mg3 0.01655 0.01328 0.01504 0.00247 0.00113 -0.00131
Al3 0.01655 0.01328 0.01504 0.00247 0.00113 -0.00131
Mg11 0.01783 0.01328 0.01604 0.00198 0.00038 -0.00197
Al11 0.01783 0.01328 0.01604 0.00198 0.00038 -0.00197
Mg22 0.01883 0.01285 0.01504 0.00099 0.00076 0.00000
Al22 0.01883 0.01285 0.01504 0.00099 0.00076 0.00000
Mg33 0.01855 0.01371 0.01604 0.00297 0.00076 -0.00066
Al33 0.01855 0.01371 0.01604 0.00297 0.00076 -0.00066
O1 0.03139 0.02527 0.01403 0.00494 -0.00076 -0.00131
O2 0.02140 0.01713 0.01604 0.00371 0.00038 0.00000
O3 0.02568 0.01585 0.02205 0.00198 0.00340 -0.00262
O4 0.01997 0.02056 0.02205 0.00000 0.00038 0.00197
O5 0.01855 0.01542 0.02205 0.00396 -0.00076 -0.00197
O11 0.02283 0.01885 0.01403 0.00321 0.00151 0.00066
O22 0.02140 0.01713 0.01504 0.00049 0.00113 -0.00066
O33 0.01997 0.01885 0.02205 0.00173 0.00038 -0.00655
O44 0.02568 0.01542 0.02105 0.00445 -0.00378 0.00131
O55 0.02140 0.01670 0.02205 0.00593 0.00340 0.00000
Oh1 0.03567 0.03341 0.01403 0.00000 0.00189 -0.00197
Oh2 0.03282 0.02827 0.01504 -0.00816 0.00378 -0.00262
Oh3 0.03424 0.01799 0.01504 0.00346 0.00000 0.00131
Oh4 0.01997 0.04326 0.01403 0.00667 0.00340 0.00328
Oh11 0.02854 0.02184 0.01403 0.00346 0.00038 0.00131
Oh22 0.02283 0.02184 0.01604 0.00074 0.00189 -0.00393
Oh33 0.02568 0.01799 0.01504 0.00074 -0.00038 0.00131
Oh44 0.02996 0.01799 0.01403 0.00494 0.00189 0.00262
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
Si1 0.00000 0.00000 0.04100 0.51300 ?
Al1 0.00000 0.00000 0.04100 0.48600 ?
Si2 0.00230 0.33390 0.04250 0.51300 ?
Al2 0.00230 0.33390 0.04250 0.48600 ?
Si11 0.01360 0.00580 0.54100 0.51300 ?
Al11 0.01360 0.00580 0.54100 0.48600 ?
Si22 0.50730 0.17090 0.54240 0.51300 ?
Al22 0.50730 0.19090 0.50240 0.48600 ?
Mg1 0.16950 0.16830 0.23770 0.65400 ?
Al1 0.16950 0.16830 0.23770 0.33900 ?
Mg2 0.66980 -0.00310 0.23740 0.65400 ?
Al2 0.66980 -0.00310 0.23740 0.33900 ?
Mg3 0.67630 0.33350 0.23770 0.65400 ?
Al3 0.67630 0.33350 0.23770 0.33900 ?
Mg11 0.34340 0.34000 0.73800 0.65400 ?
Al11 0.34340 0.34000 0.73800 0.33900 ?
Mg22 0.34330 0.01150 0.73670 0.65400 ?
Al22 0.34330 0.01150 0.73670 0.33900 ?
Mg33 0.83720 0.17500 0.73810 0.65400 ?
Al33 0.83720 0.17500 0.73810 0.33900 ?
O1 -0.00470 -0.00190 0.15850 1.00000 ?
O2 0.00660 0.33510 0.16590 1.00000 ?
O3 0.97680 0.16030 0.00250 1.00000 ?
O4 0.72280 -0.04220 0.00050 1.00000 ?
O5 0.70270 0.38270 0.00230 1.00000 ?
O11 0.02740 0.00920 0.65820 1.00000 ?
O22 0.49790 0.16570 0.66590 1.00000 ?
O33 0.28620 0.04780 0.49830 1.00000 ?
O44 0.43300 0.34470 0.50360 1.00000 ?
O55 0.80710 0.12290 0.50310 1.00000 ?
O-h1 0.50710 0.16070 0.16560 1.00000 ?
O-h2 0.34470 0.00040 0.30620 1.00000 ?
O-h3 0.33880 0.33730 0.30710 1.00000 ?
O-h4 0.83450 0.15940 0.30670 1.00000 ?
O-h11 -0.00090 0.35230 0.66590 1.00000 ?
O-h22 0.68590 0.35620 0.80570 1.00000 ?
O-h33 0.65730 0.00780 0.80740 1.00000 ?
O-h44 0.18150 0.16510 0.80700 1.00000 ?
H1 0.50700 0.15600 0.10400 1.00000 0.02533
H2 0.30400 0.03700 0.36500 1.00000 0.02533
H3 0.36200 0.34600 0.36500 1.00000 0.02533
H4 0.81800 0.13300 0.36800 1.00000 0.02533
H11 0.98200 0.38700 0.62400 1.00000 0.02533
H22 0.68900 0.38200 0.86900 1.00000 0.02533
H33 0.67700 0.96200 0.86300 1.00000 0.02533
H44 0.14500 0.15100 0.87100 1.00000 0.02533