data_global
_chemical_name_mineral 'Jagueite'
loop_
_publ_author_name
'Topa D'
'Makovicky E'
'Balic-Zunic T'
_journal_name_full 'The Canadian Mineralogist'
_journal_volume 44 
_journal_year 2006
_journal_page_first 497
_journal_page_last 505
_publ_section_title
;
 The crystal structures of jagueite, Cu2Pd3Se4, and chrisstanleyite, Ag2Pd3Se4
;
_database_code_amcsd 0006089
_chemical_compound_source 'El Chire, La Rioja, Argentina'
_chemical_formula_sum '(Cu1.9 Ag.1) Pd3 Se4'
_cell_length_a 5.672
_cell_length_b 9.909
_cell_length_c 6.264
_cell_angle_alpha 90
_cell_angle_beta 115.40
_cell_angle_gamma 90
_cell_volume 318.029
_exptl_crystal_density_diffrn      8.006
_symmetry_space_group_name_H-M 'P 1 21/c 1'
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_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Cu   0.61830   0.19290  -0.01720   0.95000   0.02780
Ag   0.61830   0.19290  -0.01720   0.05000   0.02780
Pd1   0.00000   0.00000   0.00000   1.00000   0.01680
Pd2   0.25850   0.12700   0.50010   1.00000   0.01840
Se1   0.46850   0.05460   0.24180   1.00000   0.01850
Se2   0.01590   0.18600   0.73620   1.00000   0.01850
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
Cu 0.02000 0.02490 0.03700 -0.00230 0.01040 -0.00390
Ag 0.02000 0.02490 0.03700 -0.00230 0.01040 -0.00390
Pd1 0.01360 0.01690 0.01840 -0.00120 0.00550 0.00010
Pd2 0.01690 0.01790 0.01790 0.00140 0.00520 0.00050
Se1 0.01440 0.02010 0.01970 0.00180 0.00620 0.00050
Se2 0.01930 0.01710 0.01880 -0.00220 0.00780 -0.00010