#------------------------------------------------------------------------------
#$Date: 2024-04-25 17:59:02 +0300 (Thu, 25 Apr 2024) $
#$Revision: 291351 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/42/9004293.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_9004293
loop_
_publ_author_name
'Burns, P. C.'
'Hawthorne, F. C.'
_publ_section_title
;
 The crystal structure of humberstonite, a mixed sulfate-nitrate mineral
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              381
_journal_page_last               385
_journal_volume                  32
_journal_year                    1994
_chemical_formula_sum            'K3 Mg N2 Na8 O36 S6'
_chemical_name_mineral           Humberstonite
_space_group_IT_number           148
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   10.9055
_cell_length_b                   10.9055
_cell_length_c                   24.3949
_cell_formula_units_Z            3
_cell_volume                     2512.585
_database_code_amcsd             0005366
_exptl_crystal_density_diffrn    2.224
_cod_original_sg_symbol_H-M      'R -3'
_cod_original_formula_sum        'N2 S6 K3 Mg Na8 O36'
_cod_database_code               9004293
loop_
_space_group_symop_operation_xyz
x,y,z
2/3+x,1/3+y,1/3+z
1/3+x,2/3+y,2/3+z
y,-x+y,-z
2/3+y,1/3-x+y,1/3-z
1/3+y,2/3-x+y,2/3-z
-x+y,-x,z
2/3-x+y,1/3-x,1/3+z
1/3-x+y,2/3-x,2/3+z
-x,-y,-z
2/3-x,1/3-y,1/3-z
1/3-x,2/3-y,2/3-z
-y,x-y,z
2/3-y,1/3+x-y,1/3+z
1/3-y,2/3+x-y,2/3+z
x-y,x,-z
2/3+x-y,1/3+x,1/3-z
1/3+x-y,2/3+x,2/3-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
N 0.33333 0.66667 0.09260 0.02660
S 0.34370 0.17100 0.27470 0.01267
K 0.50000 0.00000 0.00000 0.01140
Mg 0.00000 0.00000 0.00000 0.00380
Na1 0.00000 0.00000 0.12500 0.02026
Na2 0.64590 0.82100 0.09170 0.01140
O1 0.50100 0.25700 0.27540 0.01140
O2 0.28500 0.12800 0.32740 0.01140
O3 0.28700 0.24800 0.24600 0.01140
O4 0.30800 0.03300 0.24200 0.01140
O5 0.09300 0.89500 0.16930 0.01140
O6 0.41700 0.79700 0.09580 0.01140
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0005366
