data_global _chemical_name_mineral 'Afwillite' loop_ _publ_author_name 'Rastsvetaeva R K' 'Chukanov N V' 'Zadov A E' _journal_name_full 'Crystallography Reports' _journal_volume 54 _journal_year 2009 _journal_page_first 418 _journal_page_last 422 _publ_section_title ; Refined structure of afwillite from the northern Baikal region ; _database_code_amcsd 0012415 _chemical_compound_source 'Yoko Dovyrensky massif, northern Baikal region, Russia' _chemical_formula_sum 'Ca3 O10 Si2 H6' _cell_length_a 16.330 _cell_length_b 5.6389 _cell_length_c 11.685 _cell_angle_alpha 90.08 _cell_angle_beta 126.446 _cell_angle_gamma 89.95 _cell_volume 865.546 _exptl_crystal_density_diffrn 2.628 _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 Ca1 0.11070 0.48850 0.64750 0.01608 Ca2 0.60790 0.99440 0.64640 0.01368 Ca3 0.11050 0.09010 0.14740 0.01545 Ca4 0.60810 0.59300 0.14630 0.01431 Ca5 0.92490 0.00450 0.56630 0.01292 Ca6 0.42410 0.50460 0.56760 0.01368 Ca7 0.99320 0.51430 0.83070 0.01773 Ca8 0.49170 0.01250 0.82550 0.01469 Ca9 0.42420 0.07790 0.06530 0.01254 Ca10 0.92500 0.57980 0.06890 0.01343 Ca11 0.99250 0.07060 0.33030 0.01786 Ca12 0.49240 0.56930 0.32570 0.01456 OW1 0.84230 0.93160 0.08820 0.01520 OW2 0.34290 0.44280 0.09330 0.02786 OW3 0.84240 0.65060 0.58780 0.01773 OW4 0.34230 0.14460 0.59190 0.02406 OW5 0.67050 0.01480 0.08950 0.03546 OW6 0.67460 0.57530 0.59570 0.03306 OW7 0.17190 0.50950 0.09490 0.02204 OW8 0.16800 0.07040 0.59100 0.02356 Si1 0.88480 0.50870 0.35080 0.01634 Si2 0.38810 0.03270 0.36120 0.00405 Si3 0.13690 0.98730 0.86020 0.01013 Si4 0.63350 0.49470 0.85430 0.01444 Si5 0.88800 0.06340 0.85830 0.01064 Si6 0.38540 0.55920 0.85570 0.01279 Si7 0.13480 0.59290 0.35780 0.01039 Si8 0.63560 0.09330 0.35660 0.01381 O1 0.06540 0.77730 0.75310 0.01646 O2 0.56560 0.26680 0.75260 0.01393 O3 0.36280 0.95180 0.20110 0.01773 O4 0.86300 0.44910 0.20040 0.01773 O5 0.07530 0.23050 0.78090 0.01646 O6 0.57380 0.73580 0.77510 0.01646 O7 0.27930 0.01970 0.33490 0.01267 O8 0.77730 0.52130 0.33540 0.02026 O9 0.06550 0.81330 0.25180 0.01646 O10 0.56550 0.31230 0.25370 0.01393 O11 0.86320 0.13460 0.70060 0.01773 O12 0.36240 0.63250 0.70120 0.01773 O13 0.44410 0.27500 0.41610 0.02280 O14 0.94620 0.76930 0.42070 0.01393 O15 0.07670 0.35140 0.27860 0.01140 O16 0.57280 0.84980 0.27830 0.01900 O17 0.44540 0.30710 0.91920 0.02153 O18 0.94530 0.81720 0.91800 0.01393 O19 0.96010 0.30990 0.46430 0.01646 O20 0.45930 0.80490 0.46170 0.01393 O21 0.45890 0.77890 0.95960 0.01646 O22 0.95990 0.27460 0.96510 0.01393 O23 0.77840 0.06650 0.83510 0.01393 O24 0.27910 0.56220 0.83730 0.01773 O-h1 0.74530 0.48380 0.87080 0.01520 O-h2 0.24390 0.99040 0.87440 0.01900 O-h3 0.66550 0.44920 0.01490 0.02153 O-h4 0.16410 0.63030 0.51370 0.02026 O-h5 0.16710 0.95520 0.01670 0.01520 O-h6 0.66880 0.13280 0.51790 0.01646 O-h7 0.74620 0.09670 0.37530 0.01646 O-h8 0.24340 0.59750 0.36850 0.01773 H1 0.75000 0.04000 0.31000 ? H2 0.76000 0.55000 0.81000 ? H3 0.24000 0.56000 0.31000 ? H4 0.24000 0.05000 0.81000 ? H5 0.21000 0.01000 0.10000 ? H6 0.32000 0.56000 0.06000 ? H7 0.82000 0.07000 0.06000 ? H8 0.70000 0.54000 0.08000 ? H9 0.81000 0.54000 0.56000 ? H10 0.34000 -0.01000 0.61000 ? H11 0.21000 0.56000 0.60000 ? H12 0.71000 0.05000 0.59000 ? H13 0.69000 0.43000 0.59000 ? H14 0.30000 0.20000 0.58000 ? H15 0.79000 0.70000 0.59000 ? H16 0.18000 0.66000 0.06000 ? H17 0.20000 0.09000 0.68000 ? H18 0.87000 0.76000 0.18000 ? H19 0.67000 0.25000 0.06000 ? H20 0.70000 0.49000 0.69000 ? H21 0.35000 0.36000 0.07000 ? H22 0.16000 0.44000 0.03000 ? H23 0.17000 -0.09000 0.57000 ? H24 0.65000 -0.05000 0.03000 ?