data_global _chemical_name_mineral 'Johillerite' loop_ _publ_author_name 'Tait K T' 'Hawthorne F C' _journal_name_full 'The Canadian Mineralogist' _journal_volume 42 _journal_year 2004 _journal_page_first 717 _journal_page_last 722 _publ_section_title ; Johillerite from Tolbachik, Kamchatka Peninsula, Russia: Crystal-structure refinement and chemical composition ; _database_code_amcsd 0005933 _chemical_compound_source 'Tolbachik, Kamchatka Peninsula, Russia' _chemical_formula_sum 'Cu1.6 Na.77 Pb.01 Ca.01 K.03 Mg2.09 Fe.25 Al.06 As3 O12' _cell_length_a 6.7520 _cell_length_b 12.739 _cell_length_c 11.068 _cell_angle_alpha 90 _cell_angle_beta 100.37 _cell_angle_gamma 90 _cell_volume 936.450 _exptl_crystal_density_diffrn 4.299 _symmetry_space_group_name_H-M 'I 1 2/a 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,1/2+z' '1/2-x,y,-z' '-x,1/2+y,1/2-z' '1/2+x,-y,z' '+x,1/2-y,1/2+z' '-x,-y,-z' '1/2-x,1/2-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 Cu2+A1 0.25000 0.00236 0.50000 1.00000 0.01260 NaA2 0.25000 0.00710 0.00000 0.77000 0.03290 Pb2+A2 0.25000 0.00710 0.00000 0.01000 0.03290 CaA2 0.25000 0.00710 0.00000 0.01000 0.03290 KA2 0.25000 0.00710 0.00000 0.03000 0.03290 MgM1 0.25000 0.73963 0.00000 0.79000 0.01700 Cu2+M1 0.25000 0.73963 0.00000 0.21000 0.01700 MgM2 0.08832 0.15530 0.21465 0.65000 0.01380 Cu2+M2 0.08832 0.15530 0.21465 0.19500 0.01380 Fe3+M2 0.08832 0.15530 0.21465 0.12500 0.01380 AlM2 0.08832 0.15530 0.21465 0.03000 0.01380 As5+T1 0.25000 0.28556 0.00000 1.00000 0.01089 As5+T2 0.10551 0.88564 0.23053 1.00000 0.01094 O1 0.05370 0.00302 0.16790 1.00000 0.01710 O2 0.30300 -0.10913 0.61610 1.00000 0.01440 O3 0.15640 0.37986 -0.10620 1.00000 0.01290 O4 0.27830 0.82990 0.15880 1.00000 0.01450 O5 -0.10340 0.81130 0.21560 1.00000 0.01410 O6 0.43940 0.21446 -0.03740 1.00000 0.01310 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 Cu2+A1 0.02060 0.00600 0.01110 0.00000 0.00210 0.00000 NaA2 0.03800 0.04400 0.01860 0.00000 0.00770 0.00000 Pb2+A2 0.03800 0.04400 0.01860 0.00000 0.00770 0.00000 CaA2 0.03800 0.04400 0.01860 0.00000 0.00770 0.00000 KA2 0.03800 0.04400 0.01860 0.00000 0.00770 0.00000 MgM1 0.02120 0.01550 0.01310 0.00000 -0.00010 0.00000 Cu2+M1 0.02120 0.01550 0.01310 0.00000 -0.00010 0.00000 MgM2 0.01920 0.00960 0.01200 -0.00040 0.00110 0.00100 Cu2+M2 0.01920 0.00960 0.01200 -0.00040 0.00110 0.00100 Fe3+M2 0.01920 0.00960 0.01200 -0.00040 0.00110 0.00100 AlM2 0.01920 0.00960 0.01200 -0.00040 0.00110 0.00100 As5+T1 0.01570 0.00730 0.01060 0.00000 0.00495 0.00000 As5+T2 0.01500 0.00780 0.01050 -0.00062 0.00335 -0.00067 O1 0.02320 0.00750 0.02090 0.00260 0.00480 0.00110 O2 0.02330 0.00970 0.00930 -0.00040 0.00080 0.00090 O3 0.01940 0.00750 0.01100 0.00290 0.00090 0.00100 O4 0.01740 0.01180 0.01520 0.00020 0.00560 -0.00290 O5 0.01690 0.01240 0.01370 -0.00410 0.00460 -0.00180 O6 0.01800 0.01170 0.01030 0.00190 0.00460 -0.00090