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#$Date: 2013-03-28 18:17:04 +0200 (Thu, 28 Mar 2013) $
#$Revision: 77586 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/81/9008197.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_9008197
loop_
_publ_author_name
'Edenharter, A.'
'Nowacki, W.'
'Takeuchi, Y.'
_publ_section_title
;Verfeinerung der kristallstruktur von bournonit
 [SbS3)2|Cu(IV)2PB(VII)Pb(VIII)] und von seligmannit
 [(AsS3)2)|Cu(IV)2Pb(VII)PB(VIII)] Locality: Kanton Graubunden
;
_journal_name_full               'Zeitschrift fur Kristallographie'
_journal_page_first              397
_journal_page_last               417
_journal_volume                  131
_journal_year                    1970
_chemical_formula_sum            'Cu Pb S3 Sb'
_chemical_name_mineral           Bournonite
_space_group_IT_number           31
_symmetry_space_group_name_Hall  'P -2 -2bc'
_symmetry_space_group_name_H-M   'P n 21 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   8.153
_cell_length_b                   8.692
_cell_length_c                   7.793
_cell_volume                     552.258
_exptl_crystal_density_diffrn    5.878
_[local]_cod_chemical_formula_sum_orig 'Pb Sb Cu S3'
_cod_database_code               9008197
_amcsd_database_code             AMCSD#0010391
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,1/2+y,1/2+z
x,y,-z
-x,1/2+y,1/2-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
Pbl 0.02091 0.02113 0.01831 0.00036 0.00000 0.00000
Pb2 0.02256 0.01872 0.01701 0.00057 0.00000 0.00000
Sbl 0.02260 0.01324 0.01689 -0.00154 0.00000 0.00000
Sb2 0.02465 0.02339 0.01911 0.00025 0.00000 0.00000
Cu 0.02748 0.02603 0.01917 0.00065 -0.00183 -0.00360
S1 0.02586 0.01412 0.01748 0.00294 0.00000 0.00000
S2 0.02014 0.01290 0.01643 0.00061 0.00000 0.00000
S3 0.01687 0.02362 0.01511 0.00255 0.00116 0.00463
S4 0.02414 0.02274 0.01621 -0.00126 0.00032 0.00086
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Pbl 0.07380 0.99050 0.00000
Pb2 0.55709 0.17696 0.50000
Sbl 0.07050 0.04091 0.50000
Sb2 0.50655 0.14958 0.00000
Cu 0.27597 0.42275 0.24384
S1 0.23995 0.27917 0.00000
S2 0.23187 0.28860 0.50000
S3 0.10572 0.63870 0.23753
S4 0.56333 0.48165 0.26830