#------------------------------------------------------------------------------
#$Date: 2024-05-23 12:45:01 +0300 (Thu, 23 May 2024) $
#$Revision: 292002 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/53/9015349.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_9015349
loop_
_publ_author_name
'Bente, K.'
'Meier-Salimi M'
_publ_section_title
;
 Substitution experiments and structure investigations on Ag-Tl-bearing boulangerites
 - a contribution to the rayite problem
;
_journal_name_full
'Neues Jahrbuch fur Mineralogie, Abhandlungen'
_journal_page_first              212
_journal_page_last               216
_journal_volume                  163
_journal_year                    1991
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Pb4.819 S11 Sb4.161'
_chemical_name_mineral           Boulangerite
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2c 2ab'
_symmetry_space_group_name_H-M   'P b n m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   21.285
_cell_length_b                   23.525
_cell_length_c                   4.019
_cell_formula_units_Z            4
_cell_volume                     2012.432
_database_code_amcsd             0018398
_exptl_crystal_density_diffrn    6.132
_cod_original_formula_sum        'Pb4.819 Sb4.161 S11'
_cod_database_code               9015349
loop_
_space_group_symop_operation_xyz
x,y,z
x,y,1/2-z
-x,-y,1/2+z
1/2+x,1/2-y,1/2+z
1/2-x,1/2+y,1/2-z
1/2-x,1/2+y,z
1/2+x,1/2-y,-z
-x,-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
Pb1 0.38190 -0.00210 0.25000 1.00000 0.04737
Pb2 0.30620 0.16010 0.25000 1.00000 0.03622
Pb3 0.20790 0.32300 0.25000 1.00000 0.03800
Sb4 0.45810 0.43220 0.75000 0.51200 0.04775
Pb4 0.45810 0.43220 0.75000 0.46800 0.04775
Pb5 0.13140 0.09770 0.75000 0.59200 0.04648
Sb5 0.13140 0.09770 0.75000 0.40100 0.04648
Sb6 0.05000 0.23260 0.25000 0.55700 0.04445
Pb6 0.05000 0.23260 0.25000 0.42800 0.04445
Sb7 0.48510 0.12870 0.75000 0.64900 0.04281
Pb7 0.48510 0.12870 0.75000 0.33100 0.04281
Sb8 0.38920 0.28860 0.75000 0.52600 0.04813
Sb81 0.37440 0.30240 0.75000 0.51600 0.04407
Sb9 0.28890 0.46250 0.75000 1.00000 0.04914
S1 0.07000 0.01700 0.25000 1.00000 0.03698
S2 0.18700 0.41400 0.75000 1.00000 0.03584
S3 0.24700 0.02900 0.25000 1.00000 0.05256
S4 0.09600 0.29500 0.75000 1.00000 0.08790
S5 0.15600 0.17400 0.25000 1.00000 0.06193
S6 0.33300 0.37300 0.25000 1.00000 0.05547
S7 0.41900 0.21800 0.25000 1.00000 0.04547
S8 0.01300 0.44100 0.75000 1.00000 0.07270
S9 0.37200 0.08800 0.75000 1.00000 0.03724
S10 0.27900 0.25000 0.75000 1.00000 0.04192
S11 0.01400 0.13600 0.75000 1.00000 0.03736
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0018398
