data_global _chemical_name_mineral 'Roterbarite' loop_ _publ_author_name 'Vymazalova A' 'Cabral A R' 'Laufek F' 'Liebmann W' 'Stanley C J' 'Lehmann B' _journal_name_full 'Mineralogy and Petrology' _journal_volume 114 _journal_year 2020 _journal_page_first 443 _journal_page_last 451 _publ_section_title ; Roterbarite, PdCuBiSe3, a new mineral species from the Roter Bar mine, Harz Mountains, Germany ; _database_code_amcsd 0020939 _chemical_compound_source 'Roter Bar mine, Harz Mountains, Germany' _chemical_formula_sum 'Bi Pd Cu Se3' _cell_length_a 5.00520 _cell_length_b 7.9921 _cell_length_c 13.5969 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 543.904 _exptl_crystal_density_diffrn 7.520 _symmetry_space_group_name_H-M 'P 21 21 21' loop_ _space_group_symop_operation_xyz 'x,y,z' '-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_U_iso_or_equiv Bi 0.91490 0.38200 0.13100 0.00494 Pd 0.50180 0.13181 0.25200 0.00494 Cu 0.96440 0.38140 0.43920 0.02026 Se1 0.73420 0.12340 0.41070 0.00494 Se2 0.25060 0.38410 0.29410 0.00494 Se3 0.28260 0.13480 0.08940 0.00494