data_global _chemical_name_mineral 'Pushcharovskite' loop_ _publ_author_name 'Pushcharovsky D Y' 'Teat S J' 'Zaitsev V N' 'Zubkova N V' 'Sarp H' _journal_name_full 'European Journal of Mineralogy' _journal_volume 12 _journal_year 2000 _journal_page_first 95 _journal_page_last 104 _publ_section_title ; Crystal structure of pushcharovskite ; _database_code_amcsd 0006814 _chemical_formula_sum 'K.632 As15 Cu18 O88.3 H65.017' _cell_length_a 13.6164 _cell_length_b 15.6672 _cell_length_c 19.1869 _cell_angle_alpha 106.933 _cell_angle_beta 91.531 _cell_angle_gamma 98.401 _cell_volume 3863.296 _exptl_crystal_density_diffrn 3.241 _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 K 0.46040 0.98970 0.21910 0.63200 0.06200 As1 0.35281 0.61360 0.26541 1.00000 0.01060 As2 0.02666 0.28725 0.28335 1.00000 0.01040 As3 0.68657 0.95086 0.27406 1.00000 0.00910 As4 0.46902 0.40761 0.33783 1.00000 0.00970 As5 0.26582 0.21807 0.17418 1.00000 0.00880 As6 0.11600 0.07023 0.31652 1.00000 0.00910 As7 0.58948 0.55925 0.17159 1.00000 0.00940 As8 0.79201 0.74394 0.33199 1.00000 0.00800 As9 0.92059 0.88549 0.15530 1.00000 0.01030 As10 0.60967 0.78440 0.50751 1.00000 0.00940 As11 0.28620 0.43840 0.50362 1.00000 0.00960 As12 0.79491 0.65131 -0.00110 1.00000 0.01010 As13 0.03372 0.88484 0.47447 1.00000 0.00930 As14 0.86994 0.03876 0.02621 1.00000 0.01140 As15 0.52618 0.68949 -0.00217 1.00000 0.01030 Cu1 0.48182 0.58697 0.48636 1.00000 0.01020 Cu2 0.59685 0.60824 0.34977 1.00000 0.01000 Cu3 0.55730 0.75219 0.26701 1.00000 0.01090 Cu4 0.71867 0.75171 0.15919 1.00000 0.01130 Cu5 0.72319 0.84699 0.03297 1.00000 0.01160 Cu6 0.91879 0.83116 -0.03443 1.00000 0.01240 Cu7 0.05619 0.07214 0.15703 1.00000 0.01090 Cu8 0.89223 0.09059 0.27450 1.00000 0.01140 Cu9 0.91531 0.94058 0.34397 1.00000 0.01140 Cu10 0.80920 0.92628 0.48658 1.00000 0.01130 Cu11 0.84161 0.75517 0.51584 1.00000 0.01150 Cu12 0.27063 0.26644 0.34663 1.00000 0.01130 Cu13 0.23202 0.41499 0.26714 1.00000 0.01070 Cu14 0.38555 0.41158 0.15518 1.00000 0.01020 Cu15 0.40035 0.50542 0.02899 1.00000 0.01070 Cu16 0.94166 0.71585 0.20054 1.00000 0.01170 Cu17 0.45488 0.76509 0.62219 1.00000 0.01030 Cu18 0.86497 0.57518 0.37727 1.00000 0.01320 O1 0.47420 0.64880 0.28280 1.00000 0.01400 O-H2 0.30400 0.65240 0.20210 1.00000 0.02200 O-H3 0.29720 0.64610 0.34310 1.00000 0.01600 O4 0.32780 0.49750 0.23610 1.00000 0.01500 O-H5 0.97910 0.32840 0.36310 1.00000 0.01900 O6 0.15020 0.31500 0.28620 1.00000 0.01600 O7 0.99530 0.17550 0.25110 1.00000 0.01300 O-H8 0.98000 0.33410 0.22250 1.00000 0.02300 O-H9 0.64150 0.99600 0.21520 1.00000 0.01700 O-H10 0.62800 0.98240 0.35130 1.00000 0.01600 O11 0.81060 0.98600 0.29190 1.00000 0.01200 O12 0.66020 0.83610 0.24100 1.00000 0.01400 O13 0.34680 0.37710 0.33500 1.00000 0.01100 O14 0.49580 0.51980 0.36710 1.00000 0.01500 O15 0.53360 0.35920 0.38620 1.00000 0.01800 O-H16 0.50640 0.37700 0.24890 1.00000 0.01900 O17 0.15320 0.16770 0.14160 1.00000 0.01100 O18 0.30680 0.19740 0.25000 1.00000 0.01300 O19 0.27690 0.32830 0.18010 1.00000 0.01100 O-H20 0.34620 0.17650 0.10820 1.00000 0.01400 O21 0.16440 0.17560 0.36190 1.00000 0.01500 O22 0.13810 0.03910 0.22830 1.00000 0.01300 O23 0.99290 0.05060 0.33170 1.00000 0.01200 O-H24 0.17130 0.00160 0.35630 1.00000 0.01500 O25 0.47440 0.51200 0.13910 1.00000 0.01200 O26 0.60490 0.66910 0.18000 1.00000 0.01000 O27 0.62170 0.53050 0.24580 1.00000 0.01200 O-H28 0.66930 0.51710 0.10600 1.00000 0.01600 O29 0.81430 0.85700 0.36660 1.00000 0.01000 O30 0.85910 0.69960 0.38200 1.00000 0.01600 O31 0.81640 0.70970 0.24360 1.00000 0.01600 O32 0.66990 0.71520 0.33800 1.00000 0.01100 O33 0.79830 0.85190 0.13790 1.00000 0.01100 O34 0.95600 0.85060 0.22520 1.00000 0.01600 O35 0.93840 0.99690 0.17110 1.00000 0.01300 O-H36 0.98430 0.83920 0.08260 1.00000 0.01600 O-H37 0.54430 0.85530 0.48320 1.00000 0.01400 O38 0.57020 0.67760 0.45480 1.00000 0.01300 O39 0.59180 0.78970 0.59490 1.00000 0.01300 O40 0.73130 0.81720 0.49970 1.00000 0.01000 O-H41 0.22130 0.51090 0.48090 1.00000 0.01600 O42 0.26980 0.43750 0.59030 1.00000 0.01500 O43 0.40660 0.46890 0.49140 1.00000 0.01000 O44 0.24620 0.33070 0.44920 1.00000 0.01200 O-H45 0.89820 0.61150 -0.02720 1.00000 0.01800 O46 0.69720 0.58200 -0.05220 1.00000 0.01400 O47 0.78170 0.65990 0.08880 1.00000 0.01400 O48 0.79980 0.75350 -0.01700 1.00000 0.01000 O-H49 0.08970 0.79740 0.47430 1.00000 0.01800 O50 0.10090 0.97760 0.53200 1.00000 0.01200 O51 0.02590 0.89400 0.38830 1.00000 0.01300 O52 0.91920 0.86760 0.50690 1.00000 0.01000 O-H53 0.78330 0.09140 0.07280 1.00000 0.02100 O54 0.98620 0.08150 0.06430 1.00000 0.01100 O55 0.84100 0.92700 0.01450 1.00000 0.01200 O-H56 0.86940 0.05180 -0.05890 1.00000 0.01900 O-H57 0.41850 0.72730 0.01700 1.00000 0.02200 O58 0.62080 0.76050 0.05310 1.00000 0.01500 O59 0.54690 0.68320 -0.09090 1.00000 0.01500 O60 0.51610 0.58660 0.01300 1.00000 0.00700 O-H61 0.31780 0.60090 0.06070 0.50000 0.01600 Wat61 0.31780 0.60090 0.06070 0.50000 0.01600 O-H62 0.36430 0.64210 0.47570 0.50000 0.01600 Wat62 0.36430 0.64210 0.47570 0.50000 0.01600 O-H63 0.69190 0.98710 0.48440 0.50000 0.01500 Wat63 0.69190 0.98710 0.48440 0.50000 0.01500 O-H64 0.95000 0.68370 0.50970 0.50000 0.01600 Wat64 0.95000 0.68370 0.50970 0.50000 0.01600 O-H65 0.49760 0.83830 0.34370 0.50000 0.01600 Wat65 0.49760 0.83830 0.34370 0.50000 0.01600 O-H66 0.99830 0.73460 -0.07200 0.50000 0.02300 Wat66 0.99830 0.73460 -0.07200 0.50000 0.02300 O-H67 0.41150 0.85870 0.58320 0.50000 0.01800 Wat67 0.41150 0.85870 0.58320 0.50000 0.01800 O-H68 0.80830 0.50350 0.25840 0.33333 0.01800 Wat68 0.80830 0.50350 0.25840 0.66667 0.01800 O-H69 0.64820 0.94710 0.07090 0.50000 0.01600 Wat69 0.64820 0.94710 0.07090 0.50000 0.01600 O-H70 0.78730 0.12820 0.22130 0.50000 0.01900 Wat70 0.78730 0.12820 0.22130 0.50000 0.01900 O-H71 0.17500 0.50420 0.34160 0.50000 0.02000 Wat71 0.17500 0.50420 0.34160 0.50000 0.02000 O-H72 0.93420 0.58060 0.17510 0.50000 0.01300 Wat72 0.93420 0.58060 0.17510 0.50000 0.01300 O-H73 0.00410 0.59140 0.34540 0.50000 0.03200 Wat73 0.00410 0.59140 0.34540 0.50000 0.03200 O-H74 0.50880 0.84310 0.73740 0.33333 0.02400 Wat74 0.50880 0.84310 0.73740 0.66667 0.02400 O-H75 0.31600 0.73840 0.64970 0.50000 0.03200 Wat75 0.31600 0.73840 0.64970 0.50000 0.03200 O-H76 0.05780 0.73390 0.29440 0.33333 0.01600 Wat76 0.05780 0.73390 0.29440 0.66667 0.01600 O-H77 0.86890 0.45520 0.39360 0.50000 0.01100 Wat77 0.86890 0.45520 0.39360 0.50000 0.01100 O-H78 0.04310 0.71120 0.12510 0.50000 0.02300 Wat78 0.04310 0.71120 0.12510 0.50000 0.02300 O-H79 0.45310 0.82620 0.17480 0.25000 0.02000 Wat79 0.45310 0.82620 0.17480 0.75000 0.02000 O-H80 0.38070 0.00870 0.33080 0.33333 0.02800 Wat80 0.38070 0.00870 0.33080 0.66667 0.02800 O-H81 0.45300 0.03100 0.09900 0.25000 0.02200 Wat81 0.45300 0.03100 0.09900 0.75000 0.02200 O-H82 0.27760 0.94020 0.17390 0.25000 0.02100 Wat82 0.27760 0.94020 0.17390 0.75000 0.02100 Wat83 0.11200 0.52800 0.15790 0.60000 0.01800 Wat84 0.40900 0.78200 0.84440 0.60000 0.02100 Wat85 0.99400 0.55200 0.04350 0.60000 0.02600 Wat86 0.87600 0.17400 -0.06500 0.40000 0.03300 Wat87 0.21900 0.72100 -0.05900 0.25000 0.02600 Wat88a 0.78600 0.31700 0.20500 0.50000 0.03700 Wat88b 0.77400 0.32000 0.20500 0.50000 0.02800 Wat89a 0.25800 0.81500 0.43300 0.50000 0.01500 Wat89b 0.25800 0.82400 0.40700 0.25000 0.01800 Wat90a 0.24000 0.80900 0.26600 0.30000 0.01400 Wat90b 0.21000 0.78900 0.22200 0.30000 0.02000 Wat91a 0.86700 0.44200 0.03200 0.40000 0.03100 Wat91b 0.88500 0.41800 -0.00200 0.30000 0.02100 Wat92a 0.33000 0.83100 -0.01600 0.25000 0.03900 Wat92b 0.39200 0.87900 -0.01300 0.30000 0.02500 Wat92c 0.45400 0.89800 -0.00500 0.25000 0.04000