data_global _chemical_name_mineral 'Harstigite' loop_ _publ_author_name 'Hesse K F' 'Stumpel G' _journal_name_full 'Zeitschrift fur Kristallographie' _journal_volume 177 _journal_year 1986 _journal_page_first 143 _journal_page_last 148 _publ_section_title ; Crystal structure of harstigite, MnCa6Be4[SiO4]2[Si2O7]2(OH)2 ; _database_code_amcsd 0010962 _chemical_compound_source 'Harstigen mine, Sweden' _chemical_formula_sum 'Ca6 Mn Be4 Si6 O24 H2' _cell_length_a 9.793 _cell_length_b 13.636 _cell_length_c 13.830 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1846.822 _exptl_crystal_density_diffrn 3.186 _symmetry_space_group_name_H-M 'P n a m' loop_ _space_group_symop_operation_xyz 'x,y,z' 'x,y,1/2-z' '-x,-y,1/2+z' '1/2-x,1/2+y,1/2+z' '1/2+x,1/2-y,1/2-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 Ca1 0.99620 0.60830 0.38590 ? Ca2 0.50860 0.31570 0.38760 ? Ca3 0.50040 0.58970 0.39260 ? Mn 0.99930 0.39500 0.25000 ? Be1 0.23810 0.40170 0.41590 ? Be2 0.26240 0.53940 0.75000 ? Be3 0.26570 0.72840 0.25000 ? Si1 0.22810 0.25790 0.25000 ? Si2 0.28310 0.51510 0.25000 ? Si3 0.21240 0.54980 0.54900 ? Si4 0.23250 0.74850 0.45210 ? O1 0.15790 0.65900 0.51440 ? O2 0.39520 0.74170 0.45490 ? O3 0.17010 0.84590 0.50360 ? O4 0.16750 0.74000 0.34580 ? O5 0.13730 0.47460 0.47650 ? O6 0.15290 0.53080 0.65770 ? O7 0.37780 0.55040 0.54710 ? O8 0.16020 0.31650 0.34340 ? O9 0.34250 0.46060 0.34600 ? O10 0.11720 0.52390 0.25000 ? O11 0.15900 0.14850 0.25000 ? O12 0.39260 0.24760 0.25000 ? O13 0.35070 0.62450 0.25000 ? O-h14 0.36660 0.44990 0.75000 ? O-H15 0.11150 0.31460 0.75000 ? H 0.17600 0.88300 0.25000 0.08100 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 0.00660 0.00760 0.00930 -0.00040 -0.00120 -0.00130 Ca2 0.00600 0.00940 0.00850 0.00120 0.00060 -0.00200 Ca3 0.00660 0.00740 0.00850 0.00160 -0.00260 -0.00070 Mn 0.00760 0.00810 0.01640 -0.00010 0.00000 0.00000 Be1 0.00950 0.00790 0.00720 0.00210 -0.00090 0.00120 Be2 0.00260 0.00700 0.01920 0.00150 0.00000 0.00000 Be3 0.00780 0.00500 0.00010 0.00020 0.00000 0.00000 Si1 0.00390 0.00450 0.00830 -0.00010 0.00000 0.00000 Si2 0.00200 0.00550 0.00450 -0.00010 0.00000 0.00000 Si3 0.00470 0.00390 0.00730 0.00090 0.00060 0.00120 Si4 0.00350 0.00470 0.00740 0.00020 0.00100 -0.00030 O1 0.00630 0.00670 0.01280 0.00080 0.00110 0.00310 O2 0.00440 0.00710 0.01240 -0.00080 -0.00050 0.00140 O3 0.00540 0.00840 0.00920 -0.00020 0.00170 -0.00280 O4 0.00640 0.01330 0.00550 -0.00290 0.00050 -0.00130 O5 0.00680 0.00550 0.00810 0.00030 -0.00110 -0.00510 O6 0.00310 0.00910 0.01130 0.00000 -0.00020 0.00040 O7 0.00460 0.00610 0.00900 0.00060 0.00040 -0.00040 O8 0.00920 0.00400 0.00650 -0.00110 -0.00030 -0.00110 O9 0.00750 0.00380 0.00750 -0.00130 -0.00210 0.00100 O10 0.00250 0.01370 0.00930 -0.00140 0.00000 0.00000 O11 0.00520 0.00660 0.01090 0.00510 0.00000 0.00000 O12 0.00430 0.00640 0.00870 0.00350 0.00000 0.00000 O13 0.00150 0.00640 0.01200 0.00160 0.00000 0.00000 O-h14 0.01110 0.00860 0.00690 0.00090 0.00000 0.00000 O-H15 0.01050 0.00720 0.01760 0.00750 0.00000 0.00000