#------------------------------------------------------------------------------
#$Date: 2024-04-25 16:59:02 +0200 (jue 25 de abr de 2024) $
#$Revision: 291351 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/49/9004987.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_9004987
loop_
_publ_author_name
'Topa, D.'
'Makovicky, E.'
'Balic-Zunic T'
_publ_section_title
;The crystal structures of jagueite, Cu2Pd3Se4, and chrisstanleyite, Ag2Pd3Se4
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              497
_journal_page_last               505
_journal_paper_doi               10.2113/gscanmin.44.2.497
_journal_volume                  44
_journal_year                    2006
_chemical_compound_source        'El Chire, La Rioja, Argentina'
_chemical_formula_sum            'Ag1.592 Cu0.4 Pd3 Se4'
_chemical_name_mineral           Chrisstanleyite
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 114.996
_cell_angle_gamma                90
_cell_length_a                   5.676
_cell_length_b                   10.342
_cell_length_c                   6.341
_cell_formula_units_Z            2
_cell_volume                     337.361
_database_code_amcsd             0006090
_exptl_crystal_density_diffrn    8.193
_cod_original_formula_sum        'Ag1.592 Cu.4 Pd3 Se4'
_cod_database_code               9004987
loop_
_space_group_symop_operation_xyz
x,y,z
x,1/2-y,1/2+z
-x,1/2+y,1/2-z
-x,-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 0.00850 0.00100 0.01200 -0.00130 0.00520 0.00130
Pd2 0.00990 0.00200 0.01200 0.00100 0.00700 0.00030
Se1 0.00810 0.00500 0.01100 0.00170 0.00460 0.00170
Se2 0.01300 0.00200 0.01200 -0.00290 0.00840 0.00020
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
Ag 0.62980 0.19640 0.97890 0.79600 0.01150
Cu 0.64500 0.18900 0.04100 0.20000 0.01150
Pd1 0.00000 0.00000 0.00000 1.00000 0.00690
Pd2 0.26490 0.12710 0.50710 1.00000 0.00710
Se1 0.46450 0.05000 0.25180 1.00000 0.00800
Se2 0.04450 0.18360 0.75930 1.00000 0.00810
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0006090
