data_global _chemical_name_mineral 'Domerockite' loop_ _publ_author_name 'Elliott P' 'Kolitsch U' 'Willis A C' 'Libowitzky E' _journal_name_full 'Mineralogical Magazine' _journal_volume 77 _journal_year 2013 _journal_page_first 509 _journal_page_last 522 _publ_section_title ; Description and crystal structure of domerockite, Cu4(AsO4)(AsO3OH)(OH)3*H2O a new mineral from the Dome Rock mine, South Australia ; _database_code_amcsd 0020093 _chemical_compound_source 'Dome Rock mine, South Australia' _chemical_formula_sum '(Cu1.98 Zn.02) H2.955 (As.98 P.01 Si.01) O6' _cell_length_a 5.378 _cell_length_b 8.962 _cell_length_c 9.841 _cell_angle_alpha 75.26 _cell_angle_beta 83.56 _cell_angle_gamma 79.97 _cell_volume 450.545 _exptl_crystal_density_diffrn 4.424 _symmetry_space_group_name_H-M 'P -1' loop_ _space_group_symop_operation_xyz 'x,y,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 Cu1 0.23460 0.50780 0.25502 0.99000 0.01630 Zn1 0.23460 0.50780 0.25502 0.01000 0.01630 Cu2 0.00000 0.50000 0.00000 0.99000 0.01730 Zn2 0.00000 0.50000 0.00000 0.01000 0.01730 Cu3 0.50000 0.50000 0.50000 0.99000 0.01800 Zn3 0.50000 0.50000 0.50000 0.01000 0.01800 Cu4 0.86470 0.89452 0.12655 0.99000 0.02000 Zn4 0.86470 0.89452 0.12655 0.01000 0.02000 Cu5 0.60540 0.99330 0.63698 0.99000 0.01840 Zn5 0.60540 0.99330 0.63698 0.01000 0.01840 H4 0.82000 0.87000 0.82400 0.91000 0.05000 As1 0.39852 0.74792 -0.04397 0.98000 0.01680 P1 0.39852 0.74792 -0.04397 0.01000 0.01680 Si1 0.39852 0.74792 -0.04397 0.01000 0.01680 As2 0.91275 0.75427 0.45714 0.98000 0.01650 P2 0.91275 0.75427 0.45714 0.01000 0.01650 Si2 0.91275 0.75427 0.45714 0.01000 0.01650 O1 0.69400 0.74520 -0.00610 1.00000 0.01990 O2 0.38730 0.76110 -0.21790 1.00000 0.02150 O3 0.27220 0.58850 0.05020 1.00000 0.01870 O4 0.20020 0.89870 0.01010 1.00000 0.01840 O5 0.99530 0.74070 0.29170 1.00000 0.01850 O6 0.17280 0.75290 0.53900 1.00000 0.02180 O7 0.70500 0.91720 0.46450 1.00000 0.01950 O8 0.76870 0.59990 0.54470 1.00000 0.02020 OOH9 0.52640 0.57820 0.29980 1.00000 0.01680 OOH10 -0.05210 0.42820 0.20670 1.00000 0.01780 OOH11 0.52940 0.90300 0.21680 1.00000 0.02080 Wat12 0.90210 0.88750 0.73600 1.00000 0.02170 H1 0.49000 0.68400 0.30200 1.00000 0.05000 H2 -0.21700 0.46600 0.23300 1.00000 0.05000 H3 0.43000 0.93000 0.13000 1.00000 0.05000 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 0.01710 0.01860 0.01230 0.00050 -0.00030 -0.00670 Zn1 0.01710 0.01860 0.01230 0.00050 -0.00030 -0.00670 Cu2 0.01900 0.02170 0.01140 -0.00080 0.00000 -0.00920 Zn2 0.01900 0.02170 0.01140 -0.00080 0.00000 -0.00920 Cu3 0.01870 0.02180 0.01330 0.00000 -0.00040 -0.00910 Zn3 0.01870 0.02180 0.01330 0.00000 -0.00040 -0.00910 Cu4 0.01950 0.01950 0.01590 0.00240 0.00280 -0.00190 Zn4 0.01950 0.01950 0.01590 0.00240 0.00280 -0.00190 Cu5 0.01770 0.02180 0.01460 -0.00400 -0.00050 -0.00090 Zn5 0.01770 0.02180 0.01460 -0.00400 -0.00050 -0.00090 As1 0.01740 0.01720 0.01470 -0.00120 0.00180 -0.00480 P1 0.01740 0.01720 0.01470 -0.00120 0.00180 -0.00480 Si1 0.01740 0.01720 0.01470 -0.00120 0.00180 -0.00480 As2 0.01670 0.01710 0.01420 -0.00070 0.00120 -0.00420 P2 0.01670 0.01710 0.01420 -0.00070 0.00120 -0.00420 Si2 0.01670 0.01710 0.01420 -0.00070 0.00120 -0.00420 O1 0.02000 0.01900 0.02100 -0.00500 0.00200 -0.00500 O2 0.02700 0.02100 0.01800 -0.00500 0.00000 -0.00700 O3 0.01800 0.01900 0.01800 0.00000 -0.00100 -0.00900 O4 0.01800 0.01700 0.01800 0.00000 0.00200 -0.00300 O5 0.02000 0.01900 0.01300 -0.00200 0.00100 0.00000 O6 0.01700 0.02500 0.02200 -0.00300 -0.00200 -0.00600 O7 0.01900 0.02100 0.01700 -0.00600 0.00000 -0.00100 O8 0.02400 0.02000 0.01400 0.00400 -0.00400 -0.00800 OOH9 0.01700 0.02000 0.01400 -0.00400 -0.00100 -0.00400 OOH10 0.02100 0.02000 0.01300 -0.00200 0.00100 -0.01100 OOH11 0.02200 0.02800 0.01200 -0.00500 0.00000 -0.00500 Wat12 0.02200 0.02800 0.01400 -0.00100 0.00100 -0.00700