#------------------------------------------------------------------------------
#$Date: 2023-05-18 10:14:51 +0300 (Thu, 18 May 2023) $
#$Revision: 283850 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/36/9013661.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_9013661
loop_
_publ_author_name
'Leduc, E. M. S.'
'Peterson, R. C.'
'Wang, R.'
_publ_section_title
;The crystal structure and hydrogen bonding of synthetic konyaite,
 Na2Mg(SO4)2*5H2O Locality: synthetic
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1005
_journal_page_last               1011
_journal_paper_doi               10.2138/am.2009.3132
_journal_volume                  94
_journal_year                    2009
_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                 95.425
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.7690
_cell_length_b                   23.951
_cell_length_c                   8.0460
_cell_volume                     1106.763
_database_code_amcsd             0004958
_exptl_crystal_density_diffrn    2.115
_cod_original_formula_sum        'Na2 Mg S2 O13 H10'
_cod_database_code               9013661
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
_atom_site_type_symbol
_atom_site_attached_hydrogens
Na1 0.22030 0.54950 0.55130 0.01600 Na 0
Na2 0.18370 0.44530 0.84450 0.01700 Na 0
Mg 0.53490 0.64080 0.81820 0.01000 Mg 0
S1 0.28780 0.49110 0.20090 0.00900 S 0
S2 0.00470 0.66770 0.32550 0.01100 S 0
O1 -0.04580 0.61770 0.42240 0.01700 O 0
O2 0.05380 0.64950 0.15670 0.01800 O 0
O3 -0.19720 0.70550 0.31130 0.01600 O 0
O4 0.21140 0.69690 0.40660 0.01600 O 0
O5 0.10670 0.49560 0.31740 0.01600 O 0
O6 0.22640 0.52700 0.05620 0.01700 O 0
O7 0.29350 0.43250 0.13860 0.01300 O 0
O8 0.51530 0.50670 0.28600 0.01600 O 0
Ow1 0.21620 0.60190 0.80600 0.01300 O 0
Ow2 0.53830 0.62450 0.56160 0.01500 O 0
Ow3 0.84700 0.68250 0.85600 0.01400 O 0
Ow4 0.50390 0.65140 0.07200 0.02100 O 0
Ow5 0.36870 0.71330 0.74000 0.01700 O 0
H1A 0.10700 0.62200 0.80200 0.02800 H 0
H1B 0.20700 0.58200 0.87200 0.03300 H 0
H2A 0.47100 0.64800 0.50300 0.04000 H 0
H2B 0.66900 0.62200 0.52400 0.03300 H 0
H3A 0.90900 0.68000 0.94400 0.01600 H 0
H3B 0.83900 0.71800 0.84400 0.04200 H 0
H4A 0.57400 0.67500 0.13800 0.03100 H 0
H4B 0.37400 0.65000 0.10600 0.03100 H 0
H5A 0.32400 0.73900 0.79200 0.02400 H 0
H5B 0.30100 0.71500 0.65100 0.06000 H 0
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1
;cod-tools version 3.8.0
Id: cif_guess_AMCSD_atom_types 9581 2023-05-17 12:35:41Z saulius
;
2023-05-18T08:44:55+03:00
;Derived atom types and hydrogen counts
from atom names that follow the AMCSD naming convention
(Wat == water, O-H == hydroxyl).
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0004958
