#------------------------------------------------------------------------------
#$Date: 2024-04-25 17:59:02 +0300 (Thu, 25 Apr 2024) $
#$Revision: 291351 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/49/9004922.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_9004922
loop_
_publ_author_name
'Orlandi, P.'
'Meerschaut, A.'
'Moelo, Y.'
'Palvadeau, P.'
'Leone, P.'
_publ_section_title
;Lead-antimony sulfosalts from Tuscany (Italy). VIII. Rouxelite,
 Cu2HgPb22Sb28S64(O,S)2, A new sulfosalt from Buca Della Vena mine, Apuan
 Alps: definition and crystal structure Locality: Buca Della Vena mine, Apuan
 Alps
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              919
_journal_page_last               933
_journal_paper_doi               10.2113/gscanmin.43.3.919
_journal_volume                  43
_journal_year                    2005
_chemical_compound_source        'Buca Della Vena mine, Apuan Alps'
_chemical_formula_sum            'Cu2 Hg O1.34 Pb22.612 S64.66 Sb27.388'
_chemical_name_mineral           Rouxelite
_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                 117.35
_cell_angle_gamma                90
_cell_length_a                   43.113
_cell_length_b                   4.0591
_cell_length_c                   37.874
_cell_formula_units_Z            2
_cell_volume                     5887.055
_database_code_amcsd             0006020
_exptl_crystal_density_diffrn    5.891
_cod_original_formula_sum        'Hg Cu2 Pb22.612 Sb27.388 S64.66 O1.34'
_cod_database_code               9004922
loop_
_space_group_symop_operation_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_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Hg 0.00000 0.00000 0.00000 1.00000 0.03200
Cu 0.07920 0.00000 0.17190 1.00000 0.03000
Pb1 0.48600 0.00000 0.09260 1.00000 0.02900
Pb2 0.38530 0.00000 0.09140 1.00000 0.02800
Pb3 0.29420 0.00000 0.09920 1.00000 0.03400
Pb4 0.26070 0.00000 0.19230 1.00000 0.03300
Pb5 0.15660 0.00000 0.18580 1.00000 0.03500
Pb6 0.24660 0.00000 0.30510 1.00000 0.03500
Pb7 0.31490 0.00000 0.42780 1.00000 0.02900
Pb8 0.39680 0.00000 0.55000 1.00000 0.03300
Pb9 0.52080 0.00000 0.31870 1.00000 0.03400
Sb1 0.09770 0.00000 0.99550 1.00000 0.02800
Sb2 0.19710 0.00000 0.00280 1.00000 0.03300
Sb3 0.17790 0.50000 0.09570 1.00000 0.02600
Sb4 0.07990 0.50000 0.08510 1.00000 0.03000
Sb5 0.14730 0.50000 0.28250 1.00000 0.03200
Sb6 0.22130 0.50000 0.39400 1.00000 0.02100
Sb7 0.30210 0.50000 0.51620 1.00000 0.04400
Sb8 0.38160 0.50000 0.63770 1.00000 0.03400
Sb9 0.45840 0.08300 0.49910 0.50000 0.03700
Sb10 0.33090 0.50000 0.30080 1.00000 0.05900
Sb11 0.35260 0.50000 0.20190 1.00000 0.05200
Sb12 0.44660 0.50000 0.21210 1.00000 0.04100
Pb13 0.39250 0.50000 0.39910 0.78000 0.05000
Sb13 0.39250 0.50000 0.39910 0.22000 0.05000
Pb14 0.48270 0.00000 0.40310 0.50000 0.04700
Sb14 0.47780 0.11200 0.40020 0.25000 0.04700
Pb15 0.41450 0.50000 0.30030 0.57400 0.04500
Sb15 0.42700 0.46700 0.30200 0.21300 0.04500
Pb16 0.53940 0.00000 0.22160 0.45200 0.02300
Sb16 0.52580 0.00000 0.20580 0.54800 0.02300
S1 0.14590 0.50000 0.99430 1.00000 0.05900
S2 0.05570 0.50000 0.99170 1.00000 0.04200
S3 0.02470 0.00000 0.07060 1.00000 0.02200
S4 0.12230 0.00000 0.09300 1.00000 0.03000
S5 0.21450 0.00000 0.09620 1.00000 0.02900
S6 0.19940 0.50000 0.16700 1.00000 0.03300
S7 0.26870 0.50000 0.25820 1.00000 0.01800
S8 0.18810 0.50000 0.25430 1.00000 0.01300
S9 0.09810 0.50000 0.15730 1.00000 0.03000
S10 0.11010 0.00000 0.24320 1.00000 0.03600
S11 0.19000 0.00000 0.34350 1.00000 0.04500
S12 0.27010 0.50000 0.37380 1.00000 0.01600
S13 0.26430 0.00000 0.45730 1.00000 0.03700
S14 0.34690 0.50000 0.49390 1.00000 0.03200
S15 0.33860 0.00000 0.57280 1.00000 0.03800
S16 0.41140 0.00000 0.68530 1.00000 0.03500
S17 0.42550 0.50000 0.61380 1.00000 0.02300
S18 0.44870 0.50000 0.54140 1.00000 0.04600
S19 0.39590 0.00000 0.45120 1.00000 0.04100
S20 0.46160 0.50000 0.44440 1.00000 0.02000
S21 0.32410 0.00000 0.34520 1.00000 0.03100
S22 0.41410 0.00000 0.35540 1.00000 0.03400
S23 0.48200 0.50000 0.35490 1.00000 0.03800
S24 0.33840 0.00000 0.24710 1.00000 0.03800
S25 0.43750 0.00000 0.26660 1.00000 0.05400
S26 0.51130 0.50000 0.26070 1.00000 0.02800
S27 0.29150 0.50000 0.15510 1.00000 0.02400
S28 0.36230 0.00000 0.15920 1.00000 0.02700
S29 0.45770 0.00000 0.17380 1.00000 0.03500
S30 0.52400 0.50000 0.16290 1.00000 0.03100
S31 0.32920 0.50000 0.07190 1.00000 0.02200
S32 0.42980 0.50000 0.07760 1.00000 0.02100
S33 0.23400 0.50000 0.01800 0.33000 0.03400
O33 0.20500 0.50000 0.00600 0.67000 0.03400
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0006020
