data_global _chemical_name_mineral 'Volkovskite' loop_ _publ_author_name 'Poulin R S' 'Grice J D' _journal_name_full 'The Canadian Mineralogist' _journal_volume 51 _journal_year 2013 _journal_page_first 157 _journal_page_last 169 _publ_section_title ; Volkovskite, a complex borate mineral: refined crystallographic data and optics ; _database_code_amcsd 0020421 _chemical_compound_source 'New Brunswick, Canada' _chemical_formula_sum 'K Ca4 B22 Cl O46 H18' _cell_length_a 6.535 _cell_length_b 24.185 _cell_length_c 6.589 _cell_angle_alpha 92.626 _cell_angle_beta 119.132 _cell_angle_gamma 97.298 _cell_volume 895.288 _exptl_crystal_density_diffrn 2.275 _symmetry_space_group_name_H-M 'P 1' loop_ _space_group_symop_operation_xyz '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 K1 0.02130 0.02280 0.03640 0.02660 Ca1 0.81270 0.16490 0.65980 0.01250 Ca2 0.71630 0.58160 0.39000 0.01210 Ca3 0.49520 0.90690 0.02170 0.01220 Ca4 0.19130 0.48910 0.34530 0.01210 B1 0.30010 0.59930 0.90270 0.00950 B2 0.39210 0.91670 0.42680 0.00980 B3 0.76580 0.47100 0.84060 0.00960 B4 0.39970 0.16030 0.15750 0.01070 B5 0.23690 0.26480 0.55980 0.01460 B6 0.70850 0.15370 0.05860 0.00980 B7 0.15900 0.70070 0.33020 0.01430 B8 0.57000 0.36930 0.16920 0.01420 B9 0.07920 0.48000 0.74890 0.00860 B10 0.87430 0.80400 0.82130 0.01450 B11 0.60900 0.59000 0.80240 0.00870 B12 0.83470 0.28890 0.74790 0.01590 B13 0.45490 0.78190 0.98400 0.01590 B14 0.07840 0.91060 0.52000 0.01060 B15 0.03750 0.61120 0.08120 0.00870 B16 0.98650 0.88990 0.10570 0.01000 B17 0.22030 0.61260 0.50600 0.00880 B18 0.49590 0.45880 0.00670 0.00900 B19 0.13560 0.17140 0.33450 0.00980 B20 0.31680 0.17880 0.76290 0.01020 B21 0.80980 0.89750 0.68530 0.00970 B22 0.67740 0.45760 0.43070 0.00920 Cl1 0.52770 0.02210 0.06260 0.02290 O1 0.13620 0.15260 0.53860 0.01040 O2 0.81650 0.91470 0.90590 0.00990 O3 0.03530 0.91620 0.70140 0.01300 O4 0.03830 0.58660 0.27870 0.00870 O5 0.91550 0.48760 0.52280 0.01030 O6 0.60370 0.46750 0.61010 0.01090 O7 0.14050 0.60260 0.67570 0.01070 O8 0.90450 0.25350 0.91370 0.02110 O9 0.83510 0.58880 0.85530 0.01090 O10 0.54050 0.59830 0.97080 0.01150 O11 0.31870 0.91530 0.59130 0.01370 O12 0.24150 0.16660 0.93290 0.01290 O13 0.03400 0.67270 0.11050 0.01340 O14 0.78190 0.83480 0.63780 0.01460 O15 0.53120 0.81700 0.18350 0.02040 O16 0.22970 0.91400 0.19390 0.01190 O17 0.72140 0.47500 0.02030 0.01190 O18 0.35250 0.15530 0.33330 0.01340 O19 0.27120 0.67210 0.52210 0.01330 O20 0.44150 0.58230 0.56910 0.01020 O21 0.62020 0.92110 0.48800 0.01170 O22 0.51040 0.48330 0.22830 0.00900 O23 0.00610 0.47180 0.90950 0.01110 O24 0.63870 0.15860 0.22690 0.01230 O25 0.91840 0.90090 0.28900 0.01260 O26 0.36910 0.81190 0.79610 0.02460 O27 0.25460 0.59510 0.07940 0.01160 O28 -0.01970 0.82780 0.04860 0.01470 O29 0.56480 0.31210 0.15800 0.02940 O30 0.55120 0.15760 0.83020 0.01210 O31 0.93450 0.14580 0.11470 0.01150 O32 0.12910 0.23380 0.34650 0.01490 O33 0.33500 0.24110 0.76360 0.01470 O34 0.69540 0.39790 0.38910 0.01310 O35 0.85780 0.74660 0.77070 0.02930 O36 0.24400 0.32230 0.56410 0.02860 O37 0.30540 0.48110 0.80300 0.01070 O38 0.73560 0.25910 0.53080 0.02550 O39 0.71590 0.67690 0.38670 0.02500 O40 0.86130 0.34590 0.79090 0.03080 O41 0.18270 0.75790 0.37240 0.02820 O42 0.45960 0.39700 0.97640 0.01300 O43 0.73710 0.06510 0.60340 0.02620 O44 0.27110 0.04190 0.52070 0.03760 O45 0.46430 0.72530 0.97270 0.02960 O46 0.13790 0.39340 0.25100 0.02560 H1 0.99810 0.26060 0.08320 0.05000 H2 0.61790 0.81110 0.34770 0.05000 H3 0.51340 0.30290 0.05660 0.05000 H4 0.31960 0.79160 0.64380 0.05000 H5 0.89250 0.72650 0.90480 0.05000 H6 0.31660 0.34340 0.72100 0.05000 H7 0.67630 0.27420 0.38300 0.05000 H8 0.76560 0.70700 0.51230 0.05000 H9 0.64270 0.69320 0.23960 0.05000 H10 0.82020 0.36360 0.64950 0.05000 H11 0.10860 0.78050 0.24390 0.05000 H12 0.58340 0.05510 0.58400 0.05000 H13 0.76180 0.10470 0.59660 0.05000 H14 0.21840 0.07960 0.52290 0.05000 H15 0.29920 0.03210 0.65160 0.05000 H16 0.39470 0.70330 0.82020 0.05000 H17 0.05890 0.37630 0.09050 0.05000 H18 0.16920 0.36500 0.35620 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 K1 0.02570 0.02350 0.02740 0.00180 0.01020 0.00530 Ca1 0.01250 0.01530 0.01030 0.00140 0.00590 0.00210 Ca2 0.01140 0.01460 0.01060 0.00060 0.00550 0.00230 Ca3 0.01200 0.01460 0.01040 0.00090 0.00590 0.00120 Ca4 0.01130 0.01450 0.01030 0.00120 0.00530 0.00070 B1 0.00740 0.01530 0.00650 0.00080 0.00380 0.00140 B2 0.00910 0.01240 0.00770 0.00220 0.00380 0.00220 B3 0.00840 0.01360 0.00740 0.00120 0.00440 0.00160 B4 0.00920 0.01560 0.00790 0.00050 0.00480 0.00120 B5 0.01620 0.01740 0.00790 0.00090 0.00400 0.00230 B6 0.00960 0.01350 0.00750 0.00070 0.00490 0.00170 B7 0.01790 0.01390 0.00900 0.00040 0.00510 0.00130 B8 0.01810 0.01420 0.00830 0.00090 0.00480 0.00140 B9 0.00780 0.01240 0.00580 0.00100 0.00330 0.00200 B10 0.01700 0.01460 0.00980 0.00170 0.00500 0.00210 B11 0.00830 0.01250 0.00590 0.00090 0.00400 0.00140 B12 0.01810 0.01640 0.01170 0.00180 0.00580 0.00300 B13 0.01780 0.01690 0.01130 0.00090 0.00610 0.00030 B14 0.00960 0.01550 0.00630 0.00180 0.00350 0.00170 B15 0.00820 0.01280 0.00580 0.00040 0.00400 0.00110 B16 0.00850 0.01530 0.00530 0.00110 0.00250 0.00170 B17 0.00830 0.01180 0.00640 0.00090 0.00360 0.00170 B18 0.00690 0.01420 0.00580 0.00140 0.00300 0.00190 B19 0.00790 0.01560 0.00610 0.00040 0.00350 0.00190 B20 0.00830 0.01600 0.00740 0.00180 0.00440 0.00340 B21 0.00820 0.01540 0.00470 0.00080 0.00250 0.00170 B22 0.00830 0.01150 0.00720 0.00060 0.00320 0.00120 Cl1 0.02960 0.01740 0.02170 0.00030 0.01300 0.00050 O1 0.00990 0.01600 0.00520 0.00030 0.00350 0.00210 O2 0.00960 0.01520 0.00480 0.00260 0.00340 0.00150 O3 0.00870 0.02450 0.00680 0.00040 0.00460 0.00160 O4 0.00810 0.01310 0.00440 -0.00030 0.00280 0.00110 O5 0.00710 0.01720 0.00570 -0.00030 0.00240 0.00240 O6 0.00810 0.01880 0.00550 0.00100 0.00330 0.00120 O7 0.00790 0.01880 0.00570 0.00140 0.00330 0.00270 O8 0.03000 0.01810 0.01010 0.00120 0.00550 0.00360 O9 0.00730 0.01820 0.00620 0.00030 0.00280 0.00010 O10 0.00760 0.02040 0.00670 0.00100 0.00390 0.00080 O11 0.00890 0.02520 0.00740 0.00140 0.00420 0.00290 O12 0.00870 0.02510 0.00680 0.00280 0.00490 0.00420 O13 0.01880 0.01140 0.00860 0.00150 0.00550 0.00200 O14 0.02050 0.01410 0.00720 0.00150 0.00520 0.00080 O15 0.02870 0.01730 0.01020 0.00190 0.00600 -0.00020 O16 0.00800 0.02100 0.00610 -0.00050 0.00300 0.00150 O17 0.00880 0.02100 0.00720 -0.00010 0.00500 0.00120 O18 0.00870 0.02630 0.00750 0.00300 0.00530 0.00420 O19 0.01670 0.01130 0.00800 -0.00130 0.00320 0.00110 O20 0.00680 0.01700 0.00530 0.00270 0.00200 0.00050 O21 0.00710 0.02020 0.00770 0.00190 0.00300 0.00410 O22 0.00910 0.01320 0.00480 0.00270 0.00350 0.00150 O23 0.00760 0.01910 0.00710 0.00150 0.00370 0.00330 O24 0.00810 0.02260 0.00690 0.00170 0.00410 0.00200 O25 0.00840 0.02380 0.00580 -0.00020 0.00380 0.00080 O26 0.04000 0.01560 0.01090 0.00230 0.00690 0.00090 O27 0.00820 0.02150 0.00720 0.00210 0.00500 0.00310 O28 0.01850 0.01450 0.00780 0.00170 0.00390 0.00180 O29 0.05150 0.01220 0.00980 0.00002 0.00400 0.00020 O30 0.00880 0.02130 0.00690 0.00300 0.00400 0.00310 O31 0.00720 0.01890 0.00730 0.00110 0.00300 0.00050 O32 0.02100 0.01370 0.00750 0.00100 0.00480 0.00200 O33 0.01880 0.01390 0.00750 0.00080 0.00340 0.00150 O34 0.01680 0.01140 0.00740 0.00240 0.00290 0.00120 O35 0.05290 0.01440 0.01140 0.00240 0.00850 0.00150 O36 0.04860 0.01530 0.01100 -0.00030 0.00620 0.00130 O37 0.00720 0.01790 0.00720 0.00170 0.00340 0.00340 O38 0.04250 0.01590 0.01040 0.00170 0.00680 0.00280 O39 0.03820 0.01540 0.01340 0.00300 0.00650 0.00050 O40 0.05240 0.01580 0.01370 -0.00100 0.00830 0.00060 O41 0.04990 0.01270 0.01050 0.00070 0.00580 0.00230 O42 0.01780 0.01190 0.00710 -0.00040 0.00440 0.00080 O43 0.03350 0.01950 0.02200 -0.00210 0.01130 -0.00040 O44 0.05670 0.02590 0.02460 0.00540 0.01550 0.00320 O45 0.05120 0.01570 0.01310 0.00450 0.00910 0.00080 O46 0.03930 0.01450 0.01390 -0.00210 0.00590 0.00240