#------------------------------------------------------------------------------
#$Date: 2016-02-16 14:49:47 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176465 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/82/9008293.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_9008293
loop_
_publ_author_name
'Burzlaff, H.'
'Grube, H. H.'
_publ_section_title
;
 Strukturverfeinerung und zwillingsgesetz am Zn-d'ansit
;
_journal_name_full               'Zeitschrift fur Kristallographie'
_journal_page_first              83
_journal_page_last               93
_journal_volume                  152
_journal_year                    1980
_chemical_formula_sum            'Cl3 Na21 O40 S10 Zn'
_chemical_name_mineral           Dansite
_space_group_IT_number           220
_symmetry_space_group_name_Hall  'I -4bd 2c 3'
_symmetry_space_group_name_H-M   'I -4 3 d'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   15.9132
_cell_length_b                   15.9132
_cell_length_c                   15.9132
_cell_volume                     4029.699
_exptl_crystal_density_diffrn    2.662
_cod_original_formula_sum        'Na21 Zn S10 O40 Cl3'
_cod_database_code               9008293
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2+y,1/2+z
1/2-z,x,-y
-z,1/2+x,1/2-y
1/2-y,z,-x
-y,1/2+z,1/2-x
1/2-x,y,-z
-x,1/2+y,1/2-z
1/4+x,3/4-z,1/4-y
3/4+x,1/4-z,3/4-y
1/4+z,3/4-y,1/4-x
3/4+z,1/4-y,3/4-x
1/4+y,3/4-x,1/4-z
3/4+y,1/4-x,3/4-z
1/4+x,1/4+z,1/4+y
3/4+x,3/4+z,3/4+y
1/4+z,1/4+y,1/4+x
3/4+z,3/4+y,3/4+x
1/4+y,1/4+x,1/4+z
3/4+y,3/4+x,3/4+z
-z,1/2-x,y
1/2-z,-x,1/2+y
-y,1/2-z,x
1/2-y,-z,1/2+x
-x,1/2-y,z
1/2-x,-y,1/2+z
1/2+z,1/2-x,-y
+z,-x,1/2-y
1/2+y,1/2-z,-x
+y,-z,1/2-x
1/2+x,1/2-y,-z
+x,-y,1/2-z
3/4-x,3/4+z,1/4-y
1/4-x,1/4+z,3/4-y
3/4-z,3/4+y,1/4-x
1/4-z,1/4+y,3/4-x
3/4-y,3/4+x,1/4-z
1/4-y,1/4+x,3/4-z
3/4-x,1/4-z,1/4+y
1/4-x,3/4-z,3/4+y
3/4-z,1/4-y,1/4+x
1/4-z,3/4-y,3/4+x
3/4-y,1/4-x,1/4+z
1/4-y,3/4-x,3/4+z
z,x,y
1/2+z,1/2+x,1/2+y
y,z,x
1/2+y,1/2+z,1/2+x
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
Na1 0.02604 0.02745 0.02245 0.00321 -0.00372 -0.00257
Na2 0.04875 0.03849 0.01770 -0.00641 -0.00141 0.00000
Zn 0.03618 0.03618 0.03618 0.00513 0.00513 0.00513
Na 0.03618 0.03618 0.03618 0.00513 0.00513 0.00513
S1 0.02463 0.01283 0.01475 0.00000 -0.00218 0.00000
S2 0.01629 0.01629 0.01629 0.00115 0.00115 0.00115
O1 0.07312 0.05388 0.03592 -0.02694 0.02822 -0.01155
O2 0.02861 0.02296 0.02861 -0.00013 -0.00077 0.00629
O3 0.03849 0.03977 0.03464 -0.00795 -0.00051 -0.02207
O4 0.10391 0.10391 0.10391 -0.03849 -0.03849 -0.03849
Cl 0.02053 0.01706 0.02053 0.00000 0.00000 0.00000
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na1 0.37494 0.34862 0.11774 1.00000
Na2 0.51780 0.24560 0.45680 0.50000
Zn 0.32960 0.32960 0.32960 0.25000
Na 0.32960 0.32960 0.32960 0.75000
S1 0.25000 0.26832 0.50000 1.00000
S2 0.46070 0.46070 0.46070 1.00000
O1 0.08830 0.47440 0.46370 1.00000
O2 0.23220 0.03390 0.42610 1.00000
O3 0.01770 0.32270 0.07270 1.00000
O4 0.40790 0.40790 0.40790 1.00000
Cl 0.25000 0.37500 0.00000 1.00000