#------------------------------------------------------------------------------
#$Date: 2024-05-16 08:36:09 +0200 (Thu 16 de May de 2024) $
#$Revision: 291877 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/15/9011511.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_9011511
loop_
_publ_author_name
'Adiwidjaja, G.'
'Friese, K.'
'Klaska, K. H.'
'Schluter, J.'
_publ_section_title
;
 The crystal structure of gordaite NaZn4(SO4)(OH)6Cl*6H2O
;
_journal_name_full               'Zeitschrift fur Kristallographie'
_journal_page_first              704
_journal_page_last               707
_journal_volume                  212
_journal_year                    1997
_chemical_compound_source        'San Francisco mine, Sierra Gorda, Chile'
_chemical_formula_sum            'Cl H18 Na O16 S Zn4'
_chemical_name_mineral           Gordaite
_space_group_IT_number           147
_symmetry_space_group_name_Hall  '-P 3'
_symmetry_space_group_name_H-M   'P -3'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   8.3556
_cell_length_b                   8.3556
_cell_length_c                   13.025
_cell_formula_units_Z            2
_cell_volume                     787.524
_database_code_amcsd             0011072
_exptl_crystal_density_diffrn    2.641
_cod_original_formula_sum        'Zn4 Na S Cl O16 H18'
_cod_database_code               9011511
loop_
_space_group_symop_operation_xyz
x,y,z
y,-x+y,-z
-x+y,-x,z
-x,-y,-z
-y,x-y,z
x-y,x,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Zn1 0.00000 0.00000 0.86140 0.02360
Zn2 0.58510 0.87150 0.99640 0.02380
Na 0.66667 0.33333 0.41290 0.03580
S 0.33333 0.66667 0.22370 0.02430
Cl 0.00000 0.00000 0.31360 0.03540
O1 0.05880 0.24650 0.09310 0.02310
O2 0.47880 0.37210 0.07090 0.02220
O3 0.43910 0.31590 0.29150 0.04170
O4 0.39470 0.22310 0.52310 0.04400
O5 0.17540 0.49340 0.26070 0.03290
O6 0.33333 0.66667 0.10950 0.02630
H1 0.31300 0.22100 0.86100 0.05000
H2 0.63300 0.11300 0.15300 0.05000
H3 0.31700 0.22900 0.29300 0.05000
H4 0.52900 0.00200 0.27100 0.05000
H5 0.17200 0.41200 0.41800 0.05000
H6 0.06200 0.34500 0.49600 0.05000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0011072
