data_global _amcsd_formula_title 'beta-Cu7PSe6' loop_ _publ_author_name 'Gaudin E' 'Boucher F' 'Petricek V' 'Taulelle F' 'Evain M' _journal_name_full 'Acta Crystallographica, Section B' _journal_volume 56 _journal_year 2000 _journal_page_first 402 _journal_page_last 408 _publ_section_title ; Structures and phase transitions of the A7PSe6 (A = Ag, Cu) argyrodite-type ionic conductors. II. beta- and gamma-Cu7PSe6 Note: T = 293 K ; _database_code_amcsd 0009919 _chemical_formula_sum 'P Se6 Cu7' _cell_length_a 10.1080 _cell_length_b 10.1080 _cell_length_c 10.1080 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1032.751 _exptl_crystal_density_diffrn 6.107 _symmetry_space_group_name_H-M 'P 21 3' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2-z,-x,1/2+y' '-z,1/2+x,1/2-y' '1/2+z,1/2-x,-y' 'z,x,y' '1/2+y,1/2-z,-x' '1/2-y,-z,1/2+x' '-y,1/2+z,1/2-x' 'y,z,x' '-x,1/2+y,1/2-z' '1/2+x,1/2-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 P 0.74850 0.74850 0.74850 1.00000 0.01030 Se1a 0.87477 0.87477 0.87477 1.00000 0.01480 Se1b 0.37079 0.37645 0.88083 1.00000 0.01340 Se2 0.23601 0.23601 0.23601 1.00000 0.02100 Se3 0.49079 0.49079 0.49079 1.00000 0.02210 Cu1 0.07200 -0.08920 -0.26960 1.00000 0.04630 Cu2a 0.00240 0.00340 0.27950 0.68000 0.05900 Cu2b 0.06360 0.05780 0.26390 0.32000 0.03200 Cu3 0.36080 0.36080 0.36080 1.00000 0.19900 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 P 0.01030 0.01030 0.01030 -0.00020 -0.00020 -0.00020 Se1a 0.01480 0.01480 0.01480 -0.00260 -0.00260 -0.00260 Se1b 0.01320 0.01450 0.01240 -0.00260 -0.00180 -0.00290 Se2 0.02100 0.02100 0.02100 0.00220 0.00220 0.00220 Se3 0.02210 0.02210 0.02210 0.00410 0.00410 0.00410 Cu1 0.03160 0.04950 0.05790 0.00030 0.00250 -0.00290 Cu2a 0.07700 0.08000 0.02130 0.00500 0.01000 0.05600 Cu2b 0.03600 0.03200 0.02800 -0.00300 0.00400 0.00500 Cu3 0.19900 0.19900 0.19900 -0.08800 -0.08800 -0.08800