data_global _chemical_name_mineral 'Strontioginorite' loop_ _publ_author_name 'Grice J D' _journal_name_full 'The Canadian Mineralogist' _journal_volume 43 _journal_year 2005 _journal_page_first 1019 _journal_page_last 1026 _publ_section_title ; Strontioginorite: crystal-structure analysis and hydrogen bonding Sample: Penobsquis, Kings County, New Brunswick, Canada ; _database_code_amcsd 0006023 _chemical_formula_sum 'Sr Ca B14 O31 H16' _cell_length_a 12.8171 _cell_length_b 14.4576 _cell_length_c 12.8008 _cell_angle_alpha 90 _cell_angle_beta 101.327 _cell_angle_gamma 90 _cell_volume 2325.844 _exptl_crystal_density_diffrn 2.259 _symmetry_space_group_name_H-M 'P 1 21/a 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2-y,z' '1/2-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_U_iso_or_equiv Sr 0.61773 0.17104 0.73631 0.01266 Ca 0.12691 0.21922 0.24657 0.01271 B1 0.39060 0.20190 -0.12340 0.01160 B2 0.43290 0.30280 0.05080 0.01220 B3 0.26320 0.19640 0.01250 0.01200 B4 0.57520 0.25470 -0.04260 0.01340 B5 0.34250 0.25790 0.19400 0.01280 B6 0.30410 0.05630 -0.07930 0.01760 B7 0.39090 0.31980 0.37900 0.01100 B8 0.42310 0.20270 0.53920 0.01120 B9 0.25530 0.31070 0.50490 0.01080 B10 0.57020 0.25450 0.45670 0.01130 B11 0.33570 0.25270 0.68700 0.01160 B12 0.29180 0.45700 0.41540 0.01540 B13 0.40980 0.06620 0.40990 0.01430 B14 0.52450 0.06230 0.27360 0.01590 O1 0.36670 0.23073 -0.01619 0.01120 O2 0.43256 0.28843 0.16350 0.01650 O3 0.26259 0.21563 0.12386 0.01500 O4 0.25822 0.09641 -0.00390 0.01890 O5 0.36394 0.10376 -0.13751 0.01700 O6 0.50382 0.21244 -0.12115 0.01490 O7 0.54432 0.29426 0.04367 0.01700 O-h8 0.29390 -0.03712 -0.10010 0.03240 O-h9 0.38786 0.39242 0.01462 0.02260 O10 0.17728 0.24475 -0.05638 0.01710 O11 0.32221 0.26825 0.29316 0.01400 O12 0.36268 0.28403 0.48183 0.01020 O13 0.41210 0.20398 0.65046 0.01290 O14 0.25872 0.30099 0.61876 0.01360 O15 0.23477 0.40711 0.47531 0.01440 O16 0.36793 0.41761 0.36912 0.01570 O17 0.50387 0.30540 0.38105 0.01240 O18 0.53563 0.21339 0.53912 0.01270 O-h19 0.27090 0.54920 0.39680 0.02850 O20 0.38137 0.11539 0.49021 0.01490 O-h21 0.37338 -0.02187 0.38927 0.02180 O22 0.47503 0.10394 0.34641 0.01920 O-h23 0.50350 -0.02604 0.24160 0.02700 O-h24 0.59516 0.11733 0.23334 0.02200 O25 0.17299 0.25171 0.44172 0.01300 O26 0.32821 0.25721 0.79196 0.01490 Ow27 0.10910 0.15030 0.72100 0.03050 Ow28 0.15460 0.06210 0.27120 0.03550 Ow29 0.23660 0.45021 0.84915 0.02660 Ow30 0.01840 0.03840 0.86650 0.03520 Ow31 0.05190 -0.02440 0.40090 0.03630 H8 0.25600 -0.05900 -0.07100 0.05000 H9 0.41500 0.43200 0.05600 0.05000 H19 0.23000 0.56500 0.43000 0.05000 H21 0.33800 -0.03800 0.43200 0.05000 H23 0.55100 -0.04500 0.20800 0.05000 H24 0.61900 0.09000 0.19800 0.05000 H27A 0.08800 0.14800 0.68500 0.05000 H27B 0.12300 0.13600 0.77400 0.05000 H28A 0.13500 0.03700 0.31900 0.05000 H28B 0.20800 0.02400 0.26200 0.05000 H29A 0.28400 0.42200 0.89700 0.05000 H29B 0.21800 0.49400 0.88300 0.05000 H30A -0.03000 0.01200 0.81500 0.05000 H30B -0.02500 0.06500 0.90800 0.05000 H31A 0.02200 -0.07900 0.38100 0.05000 H31B -0.00600 0.01500 0.39200 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 Sr 0.01255 0.01385 0.01270 0.00081 0.00518 0.00090 Ca 0.01160 0.01450 0.01200 0.00047 0.00323 -0.00020 B1 0.01030 0.01560 0.00970 -0.00070 0.00340 -0.00200 B2 0.01080 0.01580 0.01060 -0.00150 0.00330 -0.00140 B3 0.00990 0.01560 0.01020 -0.00110 0.00340 -0.00160 B4 0.01130 0.01770 0.01160 -0.00020 0.00280 -0.00010 B5 0.01170 0.01610 0.01100 0.00070 0.00300 -0.00040 B6 0.01800 0.01690 0.01960 -0.00180 0.00800 -0.00300 B7 0.01030 0.01360 0.00920 0.00050 0.00270 0.00030 B8 0.01080 0.01270 0.01070 0.00000 0.00350 -0.00020 B9 0.00910 0.01340 0.01060 0.00040 0.00320 -0.00020 B10 0.01000 0.01280 0.01140 -0.00020 0.00240 -0.00130 B11 0.01000 0.01420 0.01080 -0.00130 0.00270 -0.00060 B12 0.01620 0.01460 0.01680 0.00130 0.00630 0.00190 B13 0.01620 0.01300 0.01480 0.00060 0.00540 -0.00070 B14 0.01710 0.01480 0.01720 0.00040 0.00680 -0.00110 O1 0.00940 0.01490 0.00960 -0.00160 0.00310 -0.00210 O2 0.01300 0.02730 0.00980 -0.00540 0.00370 -0.00280 O3 0.01280 0.02580 0.01020 -0.00400 0.00440 -0.00360 O4 0.02240 0.01530 0.02280 -0.00390 0.01340 -0.00400 O5 0.02110 0.01500 0.01760 -0.00330 0.01060 -0.00380 O6 0.00960 0.02310 0.01250 -0.00180 0.00340 -0.00360 O7 0.01050 0.02660 0.01500 -0.00320 0.00500 -0.00700 O-h8 0.04750 0.01650 0.04330 -0.01040 0.03310 -0.00970 O-h9 0.02530 0.01490 0.02490 0.00140 -0.00140 -0.00120 O10 0.00980 0.02820 0.01380 0.00140 0.00360 0.00430 O11 0.01110 0.02170 0.00970 -0.00210 0.00300 -0.00250 O12 0.00850 0.01310 0.00960 0.00100 0.00320 0.00110 O13 0.01380 0.01550 0.01040 0.00240 0.00500 0.00130 O14 0.01180 0.02010 0.00960 0.00290 0.00340 0.00120 O15 0.01410 0.01300 0.01790 0.00220 0.00740 0.00170 O16 0.01700 0.01380 0.01820 0.00330 0.00840 0.00330 O17 0.00900 0.01650 0.01200 0.00070 0.00300 0.00190 O18 0.00980 0.01650 0.01240 0.00100 0.00380 0.00240 O-h19 0.03530 0.01530 0.04260 0.00880 0.02650 0.00920 O20 0.01610 0.01390 0.01650 -0.00210 0.00740 -0.00280 O-h21 0.03140 0.01540 0.02310 -0.00720 0.01650 -0.00530 O22 0.02540 0.01370 0.02260 -0.00340 0.01520 -0.00360 O-h23 0.03240 0.01560 0.04070 -0.00650 0.02600 -0.00950 O-h24 0.02780 0.01680 0.02640 -0.00560 0.01790 -0.00450 O25 0.00930 0.01690 0.01330 -0.00140 0.00350 -0.00220 O26 0.01410 0.02180 0.00950 0.00350 0.00370 0.00080 Ow27 0.03640 0.02480 0.03200 0.00290 0.01100 -0.00230 Ow28 0.04460 0.02420 0.04310 0.00960 0.02180 0.00650 Ow29 0.02820 0.02670 0.02310 0.00370 0.00090 -0.00030 Ow30 0.03980 0.03180 0.03410 0.00280 0.00750 0.00070 Ow31 0.03180 0.03520 0.04320 0.00900 0.01070 0.00710