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#$Date: 2014-07-12 11:06:43 +0300 (Sat, 12 Jul 2014) $
#$Revision: 120115 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/18/9011828.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_9011828
loop_
_publ_author_name
'Stanley, C. J.'
'Criddle, A. J.'
'Spratt, J.'
'Roberts, A. C.'
'Szymanski, J. T.'
'Welch, M. D.'
_publ_section_title
;
 Kingstonite, (Rh,Ir,Pt)3S4, a new mineral species from Yubdo, Ethiopia
 Locality: Bir Bir River, Yubdo District, Wallaga Province, Ethiopia
;
_journal_name_full               'Mineralogical Magazine'
_journal_page_first              447
_journal_page_last               453
_journal_volume                  69
_journal_year                    2005
_chemical_formula_sum            'Ir0.727 Rh2.273 S4'
_chemical_name_mineral           Kingstonite
_space_group_IT_number           12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 109.000
_cell_angle_gamma                90
_cell_length_a                   10.4616
_cell_length_b                   10.7527
_cell_length_c                   6.2648
_cell_volume                     666.335
_exptl_crystal_density_diffrn    7.504
_[local]_cod_chemical_formula_sum_orig '(Rh2.273 Ir.727) S4'
_cod_database_code               9011828
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2+y,z
x,-y,z
1/2+x,1/2-y,z
-x,y,-z
1/2-x,1/2+y,-z
-x,-y,-z
1/2-x,1/2-y,-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Rh1 0.00550 0.00640 0.00660 -0.00040 0.00240 -0.00050
Ir1 0.00550 0.00640 0.00660 -0.00040 0.00240 -0.00050
Rh2 0.00490 0.00610 0.00700 0.00000 0.00210 0.00000
Ir2 0.00490 0.00610 0.00700 0.00000 0.00210 0.00000
Rh3 0.00390 0.00570 0.00420 0.00000 0.00150 0.00000
Ir3 0.00390 0.00570 0.00420 0.00000 0.00150 0.00000
Rh4 0.00480 0.00470 0.00500 0.00000 0.00130 0.00000
Ir4 0.00480 0.00470 0.00500 0.00000 0.00130 0.00000
S1 0.00550 0.00840 0.00510 0.00000 -0.00060 0.00000
S2 0.00480 0.00620 0.00750 0.00180 0.00190 0.00060
S3 0.01190 0.00850 0.00560 0.00000 0.00460 0.00000
S4 0.00710 0.00780 0.00560 -0.00330 0.00230 0.00020
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rh1 0.36578 0.14279 0.95211 0.75000
Ir1 0.36578 0.14279 0.95211 0.25000
Rh2 0.64989 0.00000 0.44360 0.90000
Ir2 0.64989 0.00000 0.44360 0.10000
Rh3 0.00000 0.00000 0.00000 0.64000
Ir3 0.00000 0.00000 0.00000 0.36000
Rh4 0.00000 0.16031 0.50000 0.69000
Ir4 0.00000 0.16031 0.50000 0.31000
S1 0.41625 0.00000 0.23612 1.00000
S2 0.87342 0.15705 0.11257 1.00000
S3 0.11639 0.00000 0.39114 1.00000
S4 0.14923 0.28955 0.40093 1.00000
_journal_paper_doi 10.1180/0026461056940262