data_global _chemical_name_mineral 'Anatacamite' loop_ _publ_author_name 'Malcherek T' 'Schluter J' _journal_name_full 'Acta Crystallographica, Section B' _journal_volume 65 _journal_year 2009 _journal_page_first 334 _journal_page_last 341 _publ_section_title ; Structures of the pseudo-trigonal polymorphs of Cu2(OH)3Cl Note: Sample #1 ; _database_code_amcsd 0017758 _chemical_compound_source 'Sierra Gorda district, Chile' _chemical_formula_sum 'Cu2 Cl O3 H3' _cell_length_a 9.1646 _cell_length_b 9.2029 _cell_length_c 9.2102 _cell_angle_alpha 95.858 _cell_angle_beta 96.290 _cell_angle_gamma 96.507 _cell_volume 761.975 _exptl_crystal_density_diffrn 3.723 _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_U_iso_or_equiv Cu1a 0.50000 0.50000 0.50000 0.01060 Cu2a 0.50000 0.00000 0.00000 0.01570 Cu2b 0.00000 0.00000 0.50000 0.01090 Cu2c 0.00000 0.50000 0.00000 0.01390 Cu3a 0.74935 0.24039 0.00270 0.01410 Cu3b 0.25112 0.00186 0.73928 0.01310 Cu3c 0.00059 0.75035 0.24784 0.01320 Cu4a 0.49964 0.24961 0.25234 0.01290 Cu4b 0.24664 0.26012 0.49839 0.01420 Cu4c 0.25123 0.50173 0.23909 0.01330 Cl1a 0.19369 0.19294 0.19482 0.01780 Cl2a 0.80723 0.30762 0.30360 0.01810 Cl2b 0.30698 0.30354 0.80826 0.01700 Cl2c 0.30599 0.80371 0.30886 0.01700 O1a 0.54930 0.05000 0.26250 0.01760 O1b 0.04500 0.25300 0.55100 0.01930 O1c 0.22770 0.54630 0.03370 0.02030 O2a 0.95110 0.24560 0.95340 0.02130 O2b 0.27780 0.97160 0.95050 0.01250 O2c 0.96140 0.96060 0.27820 0.01660 O3a 0.53870 0.22000 0.04020 0.01660 O3b 0.22210 0.04450 0.53170 0.01620 O3c 0.03930 0.53950 0.21680 0.01190 O4a 0.45360 0.45150 0.24750 0.01920 O4b 0.45770 0.28040 0.46220 0.01620 O4c 0.27220 0.46980 0.45000 0.01250 H4b 0.51000 0.21400 0.52400 0.04800 H4a 0.53700 0.53100 0.28500 0.04800 H4c 0.23100 0.54900 0.50200 0.04800 H3a 0.46200 0.26600 -0.01300 0.04800 H1a 0.49700 -0.02100 0.32000 0.04800 H2b 0.24600 0.06900 0.99600 0.04800 H2a 0.04000 0.21100 0.00100 0.04800 H3c -0.03600 0.45800 0.20300 0.04800 H1c 0.24600 0.44000 0.00600 0.04800 H3b 0.28500 -0.01200 0.47100 0.04800 H2c 0.06200 0.02000 0.28600 0.04800 H1b -0.01200 0.31500 0.49400 0.04800 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 Cu1a 0.00980 0.00990 0.01370 0.00580 0.00230 0.00320 Cu2a 0.01390 0.01380 0.01760 0.00070 -0.00250 -0.00050 Cu2b 0.00750 0.01530 0.01170 0.00600 0.00130 0.00480 Cu2c 0.01100 0.01330 0.01460 -0.00370 -0.00300 -0.00150 Cu3a 0.01340 0.01630 0.01450 0.00520 0.00320 0.00550 Cu3b 0.01000 0.01680 0.01230 0.00400 -0.00280 0.00280 Cu3c 0.01410 0.01710 0.00960 0.00480 0.00380 0.00210 Cu4a 0.01350 0.01480 0.01110 0.00360 0.00280 0.00180 Cu4b 0.01280 0.01570 0.01710 0.00910 0.00400 0.00620 Cu4c 0.01130 0.01710 0.01190 0.00530 -0.00200 0.00380 Cl1a 0.01640 0.01740 0.01880 0.00320 -0.00140 0.00100 Cl2a 0.01660 0.01870 0.01870 0.00400 -0.00070 0.00170 Cl2b 0.01530 0.01610 0.01910 0.00470 -0.00230 0.00210 Cl2c 0.01500 0.01620 0.01950 0.00440 -0.00150 0.00180 O1a 0.01240 0.01900 0.02700 0.00910 0.01290 0.01100 O1b 0.01600 0.03300 0.01170 0.01200 -0.00050 0.01020 O1c 0.01800 0.01900 0.02300 0.00640 0.00270 -0.00400 O2a 0.01900 0.03000 0.01900 0.00500 0.00520 0.01350 O2b 0.01250 0.01300 0.01470 0.00600 0.00540 0.00730 O2c 0.00630 0.01800 0.02700 0.00130 0.00570 0.00220 O3a 0.02100 0.01600 0.01470 0.01050 0.00070 0.00690 O3b 0.01220 0.01400 0.02200 0.00080 0.00380 0.00140 O3c 0.00600 0.02000 0.01000 0.00210 -0.00030 0.00540 O4a 0.00590 0.01800 0.03500 0.00390 0.00410 0.00700 O4b 0.01350 0.02100 0.01490 0.00320 0.00090 0.00710 O4c 0.02060 0.00660 0.01250 0.00630 0.00200 0.00630