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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/9/01/18/9011819.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_9011819
loop_
_publ_author_name
'Bonaccorsi, E.'
'Pasero, M.'
_publ_section_title
;
 Crystal structure refinement of sahlinite, Pb14(AsO4)2O9Cl4
 Locality: Langban, Sweden
;
_journal_name_full               'Mineralogical Magazine'
_journal_page_first              15
_journal_page_last               21
_journal_volume                  67
_journal_year                    2003
_chemical_formula_sum            'As2 Cl4 O17 Pb14'
_chemical_name_mineral           Sahlinite
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 118.37
_cell_angle_gamma                90
_cell_length_a                   12.704
_cell_length_b                   22.576
_cell_length_c                   11.287
_cell_volume                     2848.381
_exptl_crystal_density_diffrn    8.079
_[local]_cod_chemical_formula_sum_orig 'Pb14 As2 Cl4 O17'
_cod_database_code               9011819
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2+y,z
x,-y,1/2+z
1/2+x,1/2-y,1/2+z
-x,y,1/2-z
1/2-x,1/2+y,1/2-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
Pb1 0.02110 0.00720 0.01910 -0.00050 0.01360 -0.00070
Pb2 0.02130 0.01080 0.02130 -0.00010 0.01390 -0.00180
Pb3 0.02280 0.01140 0.01930 0.00210 0.01330 0.00220
Pb4 0.02390 0.01210 0.01840 0.00390 0.01420 0.00140
Pb5 0.02530 0.00840 0.02170 -0.00330 0.01570 -0.00230
Pb6 0.02350 0.00980 0.02170 -0.00420 0.01570 -0.00410
Pb7 0.02140 0.00820 0.01940 0.00060 0.01300 0.00210
As 0.02410 0.01510 0.02060 0.00110 0.01420 -0.00120
Cl1 0.02800 0.02500 0.02300 -0.00700 0.01700 -0.00300
Cl2 0.02200 0.02600 0.02500 0.00200 0.01500 0.00000
O1 0.02300 0.00800 0.01500 0.00100 0.01000 0.00200
O2 0.02300 0.01300 0.01400 -0.00600 0.01400 -0.00400
O3 0.03300 0.02000 0.01400 0.00300 0.01600 0.00000
O4 0.02100 0.02300 0.03300 0.00200 0.00900 0.00200
O5 0.02800 0.02900 0.03200 -0.00500 0.02600 -0.00400
O6 0.02300 0.00500 0.01500 0.00000 0.01100 0.00000
O7 0.02000 0.01400 0.02000 0.00000 0.01100 0.00000
O8 0.02800 0.01400 0.02000 0.00000 0.02000 0.00000
O9 0.04600 0.03000 0.02900 0.00200 0.02300 -0.01200
O10 0.05400 0.01000 0.03100 -0.00400 0.02900 -0.00200
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Pb1 0.11429 0.08398 0.18224
Pb2 0.36895 0.08654 0.07549
Pb3 0.12639 0.42056 0.45084
Pb4 0.37823 0.41754 0.30760
Pb5 0.35314 0.19520 0.29905
Pb6 0.12256 0.19867 0.42339
Pb7 0.39927 0.30312 0.06056
As 0.13640 0.32136 0.17760
Cl1 0.37390 0.50000 0.06230
Cl2 0.37980 0.01440 0.30880
O1 0.23600 0.14350 0.11100
O2 0.25500 0.13730 0.38100
O3 0.47300 0.35750 0.48600
O4 0.01300 0.35310 0.04700
O5 0.25200 0.33960 0.14500
O6 0.00000 0.14560 0.25000
O7 0.50000 0.14290 0.25000
O8 0.50000 0.36740 0.25000
O9 0.17400 0.35150 0.32900
O10 0.12200 0.24900 0.18100
_journal_paper_doi 10.1180/0026461036710080