#------------------------------------------------------------------------------
#$Date: 2024-05-23 12:45:01 +0300 (Thu, 23 May 2024) $
#$Revision: 292002 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/37/9013701.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_9013701
loop_
_publ_author_name
'Parafiniuk, J.'
'Dobrzycki, L.'
'Wozniak, K.'
_publ_section_title
;
 Slavikite - revision of chemical composition and crystal structure
;
_journal_name_full               'American Mineralogist'
_journal_page_first              11
_journal_page_last               18
_journal_paper_doi               10.2138/am.2010.3272
_journal_volume                  95
_journal_year                    2010
_chemical_compound_source        'Wiesciszowice, Rudawy Janowickie, Poland'
_chemical_formula_sum            'Fe5 H66 Mg2 O67.669 S7'
_chemical_name_mineral           Slavikite
_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                   12.1347
_cell_length_b                   12.1347
_cell_length_c                   34.706
_cell_formula_units_Z            3
_cell_volume                     4425.815
_database_code_amcsd             0004998
_exptl_crystal_density_diffrn    1.915
_cod_depositor_comments
;
 Correcting the surname of one of the authors by changing it from 'Bobrzycki'
 to 'Dobrzycki'. Marking this entry as being related to AMCSD entry 0004998.

 Antanas Vaitkus,
 2018-04-18
;
_cod_original_sg_symbol_H-M      'R -3'
_cod_original_formula_sum        'Mg2 Fe5 S7 O67.669 H66'
_cod_database_code               9013701
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_occupancy
_atom_site_U_iso_or_equiv
Mg 0.66667 0.33333 0.17690 1.00000 0.01500
Fe1 0.66667 0.33333 0.02860 1.00000 0.01000
Fe2 0.50000 0.00000 0.00000 1.00000 0.01100
S1 0.72190 0.11450 0.06250 1.00000 0.01400
O1 0.68310 0.21230 0.06650 1.00000 0.01500
O2 0.66370 0.04090 0.02630 1.00000 0.01500
O3 0.85950 0.17480 0.05910 1.00000 0.02200
O4 0.67440 0.02790 0.09510 1.00000 0.02300
O5 0.55430 0.18230 -0.00220 1.00000 0.01300
O6 0.41250 -0.01300 0.05110 1.00000 0.01600
O7 0.51980 0.31690 0.21010 1.00000 0.02500
O8 0.55290 0.18450 0.14060 1.00000 0.02100
S2 0.33333 0.66667 0.16667 1.00000 0.01500
O9 0.39220 -0.20320 0.18090 0.29500 0.02600
O10A 0.45460 -0.28620 0.18770 0.11600 0.02500
O10B 0.42950 -0.26040 0.19680 0.18900 0.02400
O11 0.33333 0.66667 0.20840 0.20100 0.02400
O12 0.64480 -0.01420 0.17350 1.00000 0.02300
O13 0.22720 -0.24420 0.07360 1.00000 0.02000
O14 0.00000 0.00000 0.04400 0.33333 0.02700
O15 0.77060 0.88070 0.02330 0.36300 0.02800
O16 0.85400 0.92600 0.01000 0.13700 0.08400
H5 0.53300 0.20800 -0.02670 1.00000 0.04900
H6A 0.38800 0.05100 0.05800 1.00000 0.06000
H6B 0.34400 -0.09520 0.06070 1.00000 0.05700
H7A 0.48300 0.26900 0.23390 1.00000 0.07800
H7B 0.45400 0.33000 0.19780 1.00000 0.08800
H8A 0.47050 0.10800 0.14580 1.00000 0.03800
H8B 0.57400 0.17900 0.11360 1.00000 0.05800
H12A 0.64900 0.00400 0.14540 1.00000 0.04700
H12B 0.56500 -0.09600 0.17730 1.00000 0.07300
H13A 0.14000 -0.26100 0.07970 1.00000 0.05900
H13B 0.25900 -0.26200 0.09770 1.00000 0.05000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0004998
