#------------------------------------------------------------------------------
#$Date: 2023-05-10 19:44:19 +0200 (Wed 10 de May de 2023) $
#$Revision: 283658 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/51/9015142.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_9015142
loop_
_publ_author_name
'Sugimoto, K.'
'Dinnebier, R. E.'
'Schlecht, T.'
_publ_section_title
;
 Chlorartinite, a volcanic exhalation product also found
 in industrial magnesia screed
 Note: this is the hydrated chlorartinite
;
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first              739
_journal_page_last               744
_journal_paper_doi               10.1107/S0021889806032109
_journal_volume                  39
_journal_year                    2006
_chemical_compound_source        Synthetic
_chemical_formula_sum            'C H7 Cl Mg2 O7'
_chemical_name_mineral           Chlorartinite
_space_group_IT_number           161
_symmetry_space_group_name_Hall  'R 3 -2"c'
_symmetry_space_group_name_H-M   'R 3 c :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            18
_cell_length_a                   23.14422
_cell_length_b                   23.14422
_cell_length_c                   7.22333
_cell_volume                     3350.836
_database_code_amcsd             0019537
_exptl_crystal_density_diffrn    1.919
_cod_original_sg_symbol_H-M      'R 3 c'
_cod_original_formula_sum        'Mg2 C O7 Cl H7'
_cod_database_code               9015142
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
x,x-y,1/2+z
2/3+x,1/3+x-y,5/6+z
1/3+x,2/3+x-y,1/6+z
-y,-x,1/2+z
2/3-y,1/3-x,5/6+z
1/3-y,2/3-x,1/6+z
-x+y,y,1/2+z
2/3-x+y,1/3+y,5/6+z
1/3-x+y,2/3+y,1/6+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_occupancy
_atom_site_U_iso_or_equiv
_atom_site_type_symbol
_atom_site_attached_hydrogens
Mg1 0.28470 0.11930 -0.07370 1.00000 0.02090 Mg 0
Mg2 0.28000 0.31490 0.33670 1.00000 0.01840 Mg 0
C 0.30460 0.23080 0.04230 1.00000 0.01360 C 0
O2 0.29590 0.18450 0.15320 1.00000 0.01360 O 0
O3 0.32070 0.22570 -0.12680 1.00000 0.01360 O 0
O4 0.31890 0.28730 0.11510 1.00000 0.01360 O 0
Cl 0.15058 0.19895 -0.18240 1.00000 0.03080 Cl 0
O-H5 0.26600 0.23740 0.50350 1.00000 0.00300 O 1
Wat1 0.18590 0.09370 -0.09180 1.00000 0.07400 O 2
Wat6 0.18850 0.27660 0.17320 1.00000 0.02900 O 2
Wat7 0.01130 0.07040 -0.03500 0.40000 0.14400 O 2
Wat8 0.00780 0.08460 -0.24600 0.60000 0.14100 O 2
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 9574 2023-05-10 09:00:05Z saulius
;
2023-05-10T18:55:48+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 0019537
