#------------------------------------------------------------------------------
#$Date: 2024-05-23 12:45:01 +0300 (Thu, 23 May 2024) $
#$Revision: 292002 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/55/9015595.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_9015595
loop_
_publ_author_name
'Mills, S. J.'
'Wilson, S. A.'
'Dipple, G. M.'
'Raudsepp, M.'
_publ_section_title
;
 The decomposition of konyaite: importance in CO2 fixation in mine tailings
;
_journal_name_full               'Mineralogical Magazine'
_journal_page_first              903
_journal_page_last               917
_journal_paper_doi               10.1180/minmag.2010.074.5.903
_journal_volume                  74
_journal_year                    2010
_chemical_compound_source        Synthetic
_chemical_formula_sum            'H10 Mg Na2 O13 S2'
_chemical_name_mineral           Konyaite
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 95.288
_cell_angle_gamma                90
_cell_length_a                   5.7594
_cell_length_b                   23.914
_cell_length_c                   8.0250
_cell_formula_units_Z            4
_cell_volume                     1100.582
_database_code_amcsd             0017884
_exptl_crystal_density_diffrn    2.127
_cod_original_cell_volume        1100.581
_cod_original_formula_sum        'Na2 Mg S2 O13 H10'
_cod_database_code               9015595
loop_
_space_group_symop_operation_xyz
x,y,z
x,1/2-y,1/2+z
-x,1/2+y,1/2-z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Na1 0.27761 0.45040 -0.04907 0.02400
Na2 -0.31311 0.44526 0.34401 0.02440
Mg1 0.03518 0.64080 0.31838 0.01360
S1 0.21295 0.50912 0.29840 0.01293
S2 0.49462 0.33220 0.17467 0.01510
O1 0.20660 0.56761 0.36030 0.01810
O2 -0.28280 0.60147 0.30670 0.01760
O3 0.04030 0.62514 0.06180 0.02080
O4 0.34620 0.68275 0.35730 0.02120
O5 0.27150 0.47355 0.44280 0.02480
O6 0.39430 0.50444 0.18320 0.02290
O7 -0.01270 0.49378 0.21320 0.02220
O8 -0.13360 0.71310 0.24100 0.02440
O9 0.00420 0.65095 0.57250 0.03030
O10 0.69610 0.29487 0.18840 0.02520
O11 0.28950 0.30311 0.09340 0.02530
O12 0.54400 0.38201 0.07860 0.02630
O13 0.44490 0.35015 0.34280 0.02830
H1 -0.21400 0.71340 0.14300 0.03900
H2 -0.13800 0.64610 0.60700 0.06800
H3 -0.29000 0.58100 0.39100 0.04500
H4 0.18000 0.62150 0.02300 0.04700
H5 0.43400 0.67980 0.46000 0.05500
H6 -0.41100 0.62010 0.29700 0.03600
H7 0.06500 0.67910 0.63800 0.07100
H8 -0.17800 0.73980 0.30800 0.06000
H9 0.33000 0.71860 0.34900 0.06500
H10 -0.02900 0.65390 0.00400 0.07300
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0017884
