data_global _chemical_name_mineral 'Andyrobertsite' loop_ _publ_author_name 'Cooper M A' 'Hawthorne F C' _journal_name_full 'The Canadian Mineralogist' _journal_volume 38 _journal_year 2000 _journal_page_first 817 _journal_page_last 830 _publ_section_title ; Highly undersaturated anions in the crystal structure of andyrobertsite - calcio-andyrobertsite, a doubly acid arsenate of the form K(Cd,Ca)[Cu5(AsO4)4{As(OH)2O2}](H2O)2 ; _database_code_amcsd 0005686 _chemical_formula_sum 'As5 Cu5 (Ca.428 Cd.426 Mn.146) K O22 H6' _cell_length_a 9.8102 _cell_length_b 10.0424 _cell_length_c 9.9788 _cell_angle_alpha 90 _cell_angle_beta 101.686 _cell_angle_gamma 90 _cell_volume 962.714 _exptl_crystal_density_diffrn 4.010 _symmetry_space_group_name_H-M 'P 1 21/m 1' loop_ _space_group_symop_operation_xyz 'x,y,z' 'x,1/2-y,z' '-x,1/2+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 As1 0.18027 0.04168 0.07665 1.00000 0.00680 As2 0.18285 0.04072 0.48913 1.00000 0.00770 As3 0.63179 0.25000 0.19752 1.00000 0.01660 Cu1 0.92130 0.02668 0.23738 1.00000 0.00970 Cu2 0.92830 0.25000 0.47111 1.00000 0.01020 Cu3 0.92803 0.25000 0.01065 1.00000 0.00990 Cu4 0.33062 0.25000 0.31118 1.00000 0.00870 Ca 0.71729 0.25000 0.69496 0.42800 0.01140 Cd 0.71729 0.25000 0.69496 0.42600 0.01140 Mn 0.71729 0.25000 0.69496 0.14600 0.01140 K 0.35620 0.25000 0.82810 1.00000 0.02300 O1 0.17560 0.07790 0.91340 1.00000 0.01520 O2 0.82120 0.12280 0.88470 1.00000 0.01280 O3 0.32420 0.10820 0.17240 1.00000 0.01260 O4 0.03580 0.11070 0.12040 1.00000 0.01030 O5 0.82970 0.12070 0.56180 1.00000 0.01180 O6 0.03420 0.11200 0.40080 1.00000 0.01040 O7 0.32320 0.11010 0.44710 1.00000 0.01340 O8 0.19340 0.06300 0.65620 1.00000 0.01650 O9 0.80500 0.25000 0.21780 1.00000 0.02060 O10 0.56530 0.25000 0.33630 1.00000 0.02340 O-h 0.57330 0.11540 0.09360 1.00000 0.04230 OW 0.53260 0.10780 0.67440 1.00000 0.02020 H1 0.46500 0.11100 0.58700 1.00000 0.02000 H2 0.59400 0.03400 0.66200 1.00000 0.02000 H3 0.47900 0.09700 0.10600 1.00000 0.02000 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 As1 0.00800 0.00630 0.00640 -0.00100 0.00200 -0.00100 As2 0.01000 0.00680 0.00680 -0.00090 0.00320 0.00050 As3 0.00690 0.02440 0.01920 0.00000 0.00390 0.00000 Cu1 0.01140 0.01180 0.00650 -0.00290 0.00320 -0.00070 Cu2 0.01270 0.00540 0.01440 0.00000 0.00710 0.00000 Cu3 0.01130 0.00600 0.01110 0.00000 -0.00070 0.00000 Cu4 0.01240 0.00670 0.00750 0.00000 0.00330 0.00000 Ca 0.01020 0.01110 0.01340 0.00000 0.00390 0.00000 Cd 0.01020 0.01110 0.01340 0.00000 0.00390 0.00000 Mn 0.01020 0.01110 0.01340 0.00000 0.00390 0.00000 K 0.02250 0.02520 0.02370 0.00000 0.01060 0.00000 O1 0.02170 0.01560 0.00930 -0.01010 0.00550 -0.00200 O2 0.01740 0.00580 0.01350 0.00010 -0.00130 0.00200 O3 0.00960 0.01380 0.01360 -0.00100 0.00050 -0.00690 O4 0.00980 0.01130 0.01090 0.00270 0.00440 0.00220 O5 0.01530 0.00620 0.01570 -0.00130 0.00780 -0.00170 O6 0.01140 0.01070 0.00920 0.00190 0.00230 -0.00110 O7 0.01260 0.01410 0.01400 -0.00190 0.00350 0.00430 O8 0.02050 0.02300 0.00680 -0.01000 0.00470 -0.00060 O9 0.00730 0.02400 0.03000 0.00000 0.00250 0.00000 O10 0.01290 0.03820 0.01910 0.00000 0.00350 0.00000 O-h 0.02520 0.06270 0.04380 -0.02520 0.01820 -0.02770 OW 0.01610 0.01580 0.02750 0.00150 0.00180 -0.00030