#------------------------------------------------------------------------------
#$Date: 2017-10-06 18:24:22 +0200 (vie 06 de oct de 2017) $
#$Revision: 201816 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/55/9015508.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_9015508
loop_
_publ_author_name
'Bindi, L.'
_publ_section_title
;
 Atheneite, [Pd2][As0.75Hg0.25], from Itabira, Minas Gerais, Brazil:
 Crystal structure and revision of the chemical formula
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              1149
_journal_page_last               1155
_journal_paper_doi               10.3749/canmin.48.5.1149
_journal_volume                  48
_journal_year                    2010
_chemical_compound_source        'Itabira, Minas Gerais, Brazil'
_chemical_formula_sum            'As2.196 Hg0.804 Pd6'
_chemical_name_mineral           Atheneite
_space_group_IT_number           189
_symmetry_space_group_name_Hall  'P -6 -2'
_symmetry_space_group_name_H-M   'P -6 2 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   6.813
_cell_length_b                   6.813
_cell_length_c                   3.4892
_cell_volume                     140.260
_database_code_amcsd             0017797
_exptl_crystal_density_diffrn    11.417
_cod_original_formula_sum        'Pd6 As2.196 Hg.804'
_cod_database_code               9015508
loop_
_space_group_symop_operation_xyz
x,y,z
-x,-x+y,z
-x+y,-x,-z
y,x,-z
-y,x-y,z
x-y,-y,z
x,y,-z
-x,-x+y,-z
-x+y,-x,z
y,x,z
-y,x-y,-z
x-y,-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
Pd1 0.01260 0.02000 0.03100 0.00990 0.00000 0.00000
Pd2 0.02200 0.05800 0.01600 0.02900 0.00000 0.00000
As1 0.02200 0.02200 0.01100 0.01080 0.00000 0.00000
As2 0.00660 0.00660 0.07300 0.00330 0.00000 0.00000
Hg2 0.00660 0.00660 0.07300 0.00330 0.00000 0.00000
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
Pd1 0.74240 0.00000 0.00000 1.00000 0.02030
Pd2 0.39840 0.00000 0.50000 1.00000 0.02800
As1 0.00000 0.00000 0.50000 1.00000 0.01800
As2 0.33333 0.66667 0.00000 0.59800 0.02900
Hg2 0.33333 0.66667 0.00000 0.40200 0.02900
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0017797
