data_global _chemical_name_mineral 'Philipsburgite' loop_ _publ_author_name 'Krivovichev S V' 'Zhitova E S' 'Ismagilova R M' 'Zolotarev A A' _journal_name_full 'Physics and Chemistry of Minerals' _journal_volume 45 _journal_year 2018 _journal_page_first 917 _journal_page_last 923 _publ_section_title ; Site-selective As-P substitution and hydrogen bonding in the crystal structure of philipsburgite, Cu5Zn((As,P)O4)2(OH)6*H2O Note: T = 100 K ; _database_code_amcsd 0020989 _chemical_compound_source 'Middle Pit, Gold Hill mine, Tooele Co., Utah, USA' _chemical_formula_sum 'Cu5 Zn As1.628 P.372 O15 H8' _cell_length_a 12.385 _cell_length_b 9.261 _cell_length_c 10.770 _cell_angle_alpha 90 _cell_angle_beta 97.10 _cell_angle_gamma 90 _cell_volume 1225.820 _exptl_crystal_density_diffrn 4.143 _symmetry_space_group_name_H-M 'P 1 21/c 1' loop_ _space_group_symop_operation_xyz 'x,y,z' 'x,1/2-y,1/2+z' '-x,1/2+y,1/2-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 0.31992 0.41702 0.19247 1.00000 0.00643 Cu2 0.28005 0.26508 0.45293 1.00000 0.00719 Cu3 0.32283 0.58624 0.44702 1.00000 0.00495 Cu4 0.32320 0.76244 0.19462 1.00000 0.00489 Cu5 0.30868 0.93176 0.43570 1.00000 0.00465 Zn1 0.03412 0.09389 0.33329 1.00000 0.01493 As1 0.04327 0.27307 0.09865 0.62800 0.01450 P1 0.04327 0.27307 0.09865 0.37200 0.01450 As2 0.43101 0.09145 0.20394 1.00000 0.00472 O-h1 0.24280 0.43520 0.34130 1.00000 0.00810 O2 0.43420 0.58320 0.29010 1.00000 0.00560 O-h3 0.24930 0.58900 0.10140 1.00000 0.00800 O-h4 0.37520 0.39620 0.02920 1.00000 0.00470 O5 0.16310 0.20940 0.09570 1.00000 0.01810 O6 0.39190 0.24330 0.27110 1.00000 0.00700 O7 0.37580 0.41230 0.54970 1.00000 0.00740 O-h8 0.19120 0.11430 0.35670 1.00000 0.00980 O-h9 0.25120 0.75240 0.34910 1.00000 0.00630 O-h10 0.40630 0.72630 0.55290 1.00000 0.00690 OW11 0.18300 0.59280 0.58810 1.00000 0.01320 O12 0.38810 -0.05500 0.28210 1.00000 0.00660 O13 0.05750 0.42740 0.16990 1.00000 0.05200 O14 -0.02370 0.29300 -0.03870 1.00000 0.03120 O15 -0.03120 0.17000 0.17190 1.00000 0.03160 HW1A 0.12160 0.64020 0.57780 1.00000 0.02000 HW1B 0.17370 0.51440 0.63050 1.00000 0.02000 H1 0.16900 0.46700 0.32200 1.00000 0.04700 H3 0.17800 0.60600 0.12500 1.00000 0.04700 H4 0.45100 0.37700 0.03600 1.00000 0.04700 H8 0.21900 0.14200 0.28200 1.00000 0.04700 H9 0.17600 0.74300 0.35800 1.00000 0.04700 H10 0.47400 0.69500 0.59600 1.00000 0.04700 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 0.01250 0.00310 0.00340 0.00140 -0.00010 0.00020 Cu2 0.01240 0.00270 0.00550 -0.00020 -0.00270 0.00080 Cu3 0.00880 0.00230 0.00330 -0.00040 -0.00140 0.00010 Cu4 0.00840 0.00280 0.00340 -0.00070 0.00010 -0.00070 Cu5 0.00690 0.00330 0.00360 -0.00070 -0.00010 -0.00090 Zn1 0.00880 0.02220 0.01350 -0.00020 0.00030 0.00230 As1 0.00840 0.02070 0.01370 0.00010 -0.00190 -0.00020 P1 0.00840 0.02070 0.01370 0.00010 -0.00190 -0.00020 As2 0.00640 0.00320 0.00420 -0.00030 -0.00090 -0.00020 O-h1 0.00700 0.01100 0.00490 0.00140 -0.00420 0.00290 O2 0.00400 0.00400 0.00870 0.00000 0.00210 -0.00220 O-h3 0.00900 0.00700 0.00780 -0.00070 0.00000 -0.00090 O-h4 0.00400 0.00400 0.00480 -0.00080 -0.00260 0.00120 O5 0.01200 0.02900 0.01300 -0.00100 -0.00170 -0.00500 O6 0.01200 0.00200 0.00560 0.00300 -0.00350 0.00310 O7 0.01300 0.00300 0.00540 0.00140 -0.00200 -0.00050 O-h8 0.00500 0.01400 0.01000 -0.00130 0.00170 0.00220 O-h9 0.01000 0.00400 0.00430 -0.00290 0.00130 -0.00300 O-h10 0.01000 0.00600 0.00530 0.00010 0.00020 0.00190 OW11 0.01600 0.01000 0.01200 0.00300 -0.00140 0.00380 O12 0.00800 0.00400 0.00730 -0.00310 -0.00110 0.00260