#------------------------------------------------------------------------------
#$Date: 2010-04-10 21:37:29 +0300 (Sat, 10 Apr 2010) $
#$Revision: 1071 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9012892.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_9012892
loop_
_publ_author_name
'Li, J. J.'
'Zhou, J. L.'
'Dong, W.'
_publ_section_title
;
 The structure of amarillite
 Locality: Qinghai Province, China
;
_journal_name_full               'Chinese Science Bulletin'
_journal_page_first              2073
_journal_page_last               2075
_journal_volume                  35
_journal_year                    1990
_chemical_formula_sum            'Fe H12 Na O14 S2'
_chemical_name_mineral           Amarillite
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 95.495
_cell_angle_gamma                90
_cell_length_a                   8.4190
_cell_length_b                   10.8409
_cell_length_c                   12.4717
_cell_volume                     1133.055
_exptl_crystal_density_diffrn    2.222
_[local]_cod_data_source_file    cifdata.txt
_[local]_cod_data_source_block   'global_13302'
_[local]_cod_chemical_formula_sum_orig 'Na Fe S2 O14 H12'
_cod_database_code               9012892
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2+y,z
x,-y,1/2+z
1/2+x,1/2-y,1/2+z
-x,y,1/2-z
1/2-x,1/2+y,1/2-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
_atom_site_U_iso_or_equiv
Na 0.00000 0.91671 0.25000 0.02950
Fe3+ 0.50000 0.00000 0.50000 0.01820
S 0.25833 0.14758 0.32305 0.01850
O1 0.39665 0.12949 0.40659 0.03060
Wat2 0.53629 0.12204 0.62044 0.03010
Wat3 0.70936 0.04432 0.44719 0.04220
O4 0.24068 0.03375 0.25903 0.02500
O5 0.29336 0.25360 0.25852 0.02830
O6 0.11309 0.16700 0.37797 0.03500
Wat7 0.04401 0.13623 0.93807 0.03620
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
Na 0.02950 0.04060 0.01970 0.00000 0.00850 0.00000
Fe3+ 0.02390 0.02130 0.01030 0.00110 0.00630 0.00250
S 0.02640 0.01790 0.01210 0.00130 0.00550 0.00160
O1 0.04060 0.02520 0.02420 0.00190 -0.00640 0.00090
Wat2 0.03510 0.03530 0.01860 0.00910 -0.00480 -0.00640
Wat3 0.03350 0.07480 0.02020 -0.01560 0.01290 0.00010
O4 0.03810 0.02220 0.01560 -0.00330 0.00700 -0.00380
O5 0.03690 0.02290 0.02530 -0.00370 0.00370 0.00840
O6 0.03920 0.03640 0.03320 0.01100 0.02260 0.00280
Wat7 0.04830 0.03730 0.02360 0.01140 0.00670 -0.00090