data_global _chemical_name_mineral 'Dellaite' loop_ _publ_author_name 'Armbruster T' 'Lazic B' 'Gfeller F' 'Galuskin E V' 'Galuskina I O' 'Savelyeva V B' 'Zadov A E' 'Pertsev N N' 'Dzierzanowski P' _journal_name_full 'Mineralogical Magazine' _journal_volume 75 _journal_year 2011 _journal_page_first 379 _journal_page_last 394 _publ_section_title ; Chlorine content and crystal chemistry of dellaite from the Birkhin gabbro massif, Eastern Siberia, Russia Note: Cl-containing dellaite ; _database_code_amcsd 0018880 _chemical_compound_source 'the Birkhin gabbro massif, Eastern Siberia, Russia' _chemical_formula_sum 'Ca6 Si3 O12.714 Cl.286 H1.72' _cell_length_a 6.8126 _cell_length_b 6.9416 _cell_length_c 12.9412 _cell_angle_alpha 90.582 _cell_angle_beta 97.552 _cell_angle_gamma 98.251 _cell_volume 600.143 _exptl_crystal_density_diffrn 2.988 _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 Ca1 0.07780 0.19575 0.09934 1.00000 0.01086 Ca2 0.18816 0.21087 0.49388 1.00000 0.01389 Ca3 0.89386 0.46554 0.28978 1.00000 0.01003 Ca4 0.56112 0.03221 0.32089 1.00000 0.01060 Ca5 0.31574 0.19225 0.87654 1.00000 0.00886 Ca6 0.59179 0.47259 0.70343 1.00000 0.00864 Si1 0.61338 0.28801 0.09718 1.00000 0.00662 Si2 0.80890 0.28349 0.88451 1.00000 0.00601 Si3 0.71427 0.29736 0.50829 1.00000 0.00578 O1 0.61760 0.48620 0.16456 1.00000 0.00840 O2 0.39100 0.18960 0.05319 1.00000 0.01050 O3 0.61540 0.18530 0.80662 1.00000 0.00870 O4 0.74340 0.15150 0.17546 1.00000 0.00910 O5 0.98470 0.14960 0.91059 1.00000 0.00980 Cl6 0.18990 0.14060 0.30020 0.25200 0.01320 O-h6 0.23440 0.17020 0.30050 0.74800 0.01320 O7 0.84260 0.12520 0.48510 1.00000 0.01330 O-h8 0.19170 0.20840 0.68680 0.96600 0.01600 Cl8 0.19170 0.20840 0.68680 0.03400 0.01600 O9 0.52120 0.21560 0.56584 1.00000 0.00980 O10 0.74600 0.33590 0.99966 1.00000 0.01270 O11 0.64110 0.37100 0.39196 1.00000 0.01080 O12 0.83750 0.47950 0.58140 1.00000 0.01010 O13 0.11510 0.51220 0.16844 1.00000 0.00840 H6 0.23800 0.04000 0.28000 0.75000 0.05000 H8 0.08000 0.11100 0.68200 0.97000 0.09000 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 Ca1 0.00970 0.01070 0.01240 0.00060 0.00370 0.00200 Ca2 0.00810 0.01240 0.02000 0.00050 0.00180 0.00700 Ca3 0.00610 0.01690 0.00680 0.00060 0.00070 0.00140 Ca4 0.01400 0.01010 0.00700 0.00090 0.00160 0.00090 Ca5 0.00900 0.01020 0.00750 0.00010 0.00290 0.00170 Ca6 0.00780 0.01280 0.00590 0.00290 0.00160 0.00200 Si1 0.00530 0.00880 0.00560 0.00020 0.00100 0.00050 Si2 0.00490 0.00800 0.00510 0.00020 0.00110 0.00080 Si3 0.00480 0.00720 0.00530 0.00090 0.00040 0.00090 O1 0.00890 0.01110 0.00590 0.00310 0.00110 0.00070 O2 0.00680 0.01420 0.00880 0.00350 0.00010 0.00010 O3 0.00710 0.01200 0.00630 0.00040 0.00030 0.00110 O4 0.00780 0.00960 0.00980 0.00250 0.00030 0.00160 O5 0.00610 0.01000 0.01310 0.00230 0.00100 0.00150 O7 0.01100 0.00900 0.02080 0.00310 0.00320 0.00060 O-h8 0.01810 0.01790 0.01190 0.00160 0.00200 0.00150 Cl8 0.01810 0.01790 0.01190 0.00160 0.00200 0.00150 O9 0.00810 0.01170 0.00910 0.00100 0.00170 0.00130 O10 0.01390 0.01850 0.00630 0.00020 0.00570 0.00090 O11 0.01020 0.01600 0.00640 0.00240 0.00100 0.00230 O12 0.01170 0.01090 0.00650 0.00240 0.00090 0.00030 O13 0.00930 0.01180 0.00340 0.00010 0.00010 0.00090