#------------------------------------------------------------------------------
#$Date: 2010-06-10 18:11:07 +0300 (Thu, 10 Jun 2010) $
#$Revision: 1210 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9009824.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_9009824
loop_
_publ_author_name
'Pertlik, F.'
_publ_section_title
;
 The structure of freedite, Pb8Cu(AsO3)2O3Cl5
 Locality: Langban mine, Varmland, Sweden
;
_journal_name_full               'Mineralogy and Petrology'
_journal_page_first              85
_journal_page_last               92
_journal_volume                  36
_journal_year                    1987
_chemical_formula_sum            'As2 Cl5 Cu O9 Pb8'
_chemical_name_mineral           Freedite
_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                 105.73
_cell_angle_gamma                90
_cell_length_a                   13.578
_cell_length_b                   20.099
_cell_length_c                   7.465
_cell_volume                     1960.936
_exptl_crystal_density_diffrn    7.426
_[local]_cod_chemical_formula_sum_orig 'Pb8 As2 Cu Cl5 O9'
_cod_database_code               9009824
_amcsd_database_code             AMCSD#0013085
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
Pb1 0.02500 0.00100 0.01200 0.00000 0.00300 0.00000
Pb2 0.01100 0.02200 0.01900 0.00000 0.00300 0.00000
Pb3 0.01700 0.02800 0.03000 0.00100 0.00900 -0.00800
Pb4 0.00900 0.01900 0.01100 -0.00500 0.00200 -0.00100
Pb5 0.00900 0.01900 0.02100 -0.00100 0.00000 -0.00200
As 0.01800 0.01500 0.00800 -0.01500 0.00900 -0.00900
Cu 0.00500 0.03700 0.02700 0.00000 0.00500 0.00000
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Pb1 0.85280 0.00000 0.43460 ?
Pb2 0.85870 0.00000 0.93340 ?
Pb3 0.63380 0.90260 0.08360 ?
Pb4 0.85030 0.20370 0.41930 ?
Pb5 0.85650 0.20180 0.93170 ?
As 0.32990 0.11200 0.41980 ?
Cu 0.00000 0.42190 0.50000 ?
Cl1 0.48850 0.00000 0.74280 0.00300
Cl2 0.50740 0.20690 0.73770 0.04000
Cl3 0.02690 0.09670 0.25570 0.01600
O1 0.71900 0.19460 0.60190 0.03000
O2 0.74400 0.09160 0.42420 0.02900
O3 0.74070 0.08220 0.80170 0.03000
O4 0.75340 0.30450 0.86430 0.00500
O5 0.76060 0.00000 0.12110 0.00900