#------------------------------------------------------------------------------
#$Date: 2024-05-29 17:00:33 +0300 (Wed, 29 May 2024) $
#$Revision: 292100 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/65/9016550.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_9016550
loop_
_publ_author_name
'Pinto, D.'
'Balic-Zunic T'
'Garavelli, A.'
'Vurro, F.'
_publ_section_title
;
 Structure refinement of Ag-free heyrovskyite from Vulcano (Aeolian Islands, Italy)
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1120
_journal_page_last               1128
_journal_paper_doi               10.2138/am.2011.3635
_journal_volume                  96
_journal_year                    2011
_chemical_compound_source
'La Fossa crater, Vulcano (Aeolian Islands, Italy)'
_chemical_formula_sum            'Bi2.12 Pb5.828 S8.7 Se0.3'
_chemical_name_mineral           Heyrovskyite
_space_group_IT_number           63
_symmetry_space_group_name_Hall  '-B 2 2b'
_symmetry_space_group_name_H-M   'B b m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   13.7498
_cell_length_b                   31.5053
_cell_length_c                   4.1475
_cell_formula_units_Z            4
_cell_volume                     1796.662
_database_code_amcsd             0018391
_exptl_crystal_density_diffrn    7.221
_cod_original_formula_sum        'Pb5.828 Bi2.12 S8.7 Se.3'
_cod_database_code               9016550
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,y,1/2+z
-x,1/2+y,z
1/2-x,1/2+y,1/2+z
x,1/2-y,-z
1/2+x,1/2-y,1/2-z
x,y,-z
1/2+x,y,1/2-z
-x,-y,z
1/2-x,-y,1/2+z
x,1/2-y,z
1/2+x,1/2-y,1/2+z
-x,1/2+y,-z
1/2-x,1/2+y,1/2-z
-x,-y,-z
1/2-x,-y,1/2-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 0.42053 0.25000 0.00000 1.00000 0.05010
Pb2 0.50000 0.00000 0.00000 0.72000 0.01930
Bi2 0.50000 0.00000 0.00000 0.28000 0.01930
Pb3 0.22858 0.05814 0.00000 0.97400 0.01950
Pb4 0.18197 0.17479 0.50000 0.54000 0.02230
Bi4 0.18197 0.17479 0.50000 0.46000 0.02230
Pb5 0.45567 0.11896 0.50000 0.54000 0.02011
Bi5 0.45567 0.11896 0.50000 0.46000 0.02011
S1 0.04610 0.19549 0.00000 0.91000 0.02500
Se1 0.04610 0.19549 0.00000 0.09000 0.02500
S2 0.08770 0.08542 0.50000 1.00000 0.01800
S3 0.28030 0.25000 0.50000 1.00000 0.02390
S4 0.32540 0.14598 0.00000 0.94000 0.02710
Se4 0.32540 0.14598 0.00000 0.06000 0.02710
S5 0.36140 0.02677 0.50000 1.00000 0.01800
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0018391
