data_global _chemical_name_mineral 'Parnauite' loop_ _publ_author_name 'Mills S J' 'Kampf A R' 'McDonald A M' 'Bindi L' 'Christy A G' 'Kolitsch U' 'Favreau G' _journal_name_full 'European Journal of Mineralogy' _journal_volume 25 _journal_year 2013 _journal_page_first 693 _journal_page_last 704 _publ_section_title ; The crystal structure of parnauite: a copper arsenate-sulphate with translational disorder of structural rods ; _database_code_amcsd 0020147 _chemical_compound_source 'Majuba Hill, Nevada, USA' _chemical_formula_sum 'Cu5 As O15 H8' _cell_length_a 3.0113 _cell_length_b 14.259 _cell_length_c 14.932 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 641.152 _exptl_crystal_density_diffrn 3.319 _symmetry_space_group_name_H-M 'P m n 21' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,-y,1/2+z' '-x,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 Cu1 0.00000 0.13790 0.23370 1.00000 0.01700 Cu2 0.50000 -0.25490 0.05150 1.00000 0.02440 Cu3 0.00000 -0.32680 0.87330 1.00000 0.02220 Cu4 0.50000 0.07160 0.05480 1.00000 0.02420 Cu5 0.00000 -0.21180 0.22320 0.50000 0.04800 Cu6 0.00000 0.04230 -0.12970 0.50000 0.01800 As1 0.00000 -0.10590 0.18530 0.50000 0.02570 As2 0.00000 -0.07800 -0.07890 0.50000 0.01540 O1 0.50000 0.17210 0.15170 1.00000 0.01600 O2 0.00000 -0.08750 -0.19050 1.00000 0.02500 O3 0.00000 0.00640 0.13560 1.00000 0.02900 O4 0.00000 -0.19560 -0.02360 1.00000 0.04400 O5 0.50000 -0.35750 -0.04230 1.00000 0.02600 O6 0.50000 -0.16050 0.15110 1.00000 0.03300 O7 0.00000 -0.29800 0.11900 1.00000 0.08400 O8 0.50000 -0.01910 -0.04670 1.00000 0.02900 O9 0.00000 -0.10600 0.30020 1.00000 0.04400 O10 0.00000 0.29270 0.29700 1.00000 0.01700 O11 0.00000 0.14200 -0.02000 1.00000 0.08700 Wat1 0.00000 0.39600 0.06100 1.00000 0.12900 Wat2 0.00000 -0.50000 0.83000 1.00000 0.10900 Wat3 0.00000 -0.50300 0.17700 1.00000 0.17000 Wat4 0.00000 -0.31600 0.31000 1.00000 0.15000 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 Cu1 0.00960 0.03320 0.00820 0.00000 0.00000 0.00200 Cu2 0.02280 0.03260 0.01760 0.00000 0.00000 -0.00080 Cu3 0.01500 0.03340 0.01830 0.00000 0.00000 0.00160 Cu4 0.01350 0.05100 0.00820 0.00000 0.00000 -0.00350 Cu5 0.07000 0.04700 0.02600 0.00000 0.00000 -0.00400 Cu6 0.02500 0.02800 0.00100 0.00000 0.00000 -0.00200 As1 0.02900 0.03000 0.01800 0.00000 0.00000 -0.00400 As2 0.01200 0.02200 0.01200 0.00000 0.00000 -0.00100