data_global _chemical_name_mineral 'Bultfonteinite' loop_ _publ_author_name 'Biagioni C' 'Bonaccorsi E' 'Merlino S' _journal_name_full 'Atti della Societa Toscana di Scienze Naturali, Memorie, Serie A' _journal_volume 115 _journal_year 2010 _journal_page_first 9 _journal_page_last 15 _publ_section_title ; Crystal structure of bultfonteinite, Ca4[SiO3(OH)]2F2*2H2O, from N'chwaning II mine (Kalahari Manganese Field, Republic of South Africa) ; _database_code_amcsd 0018795 _chemical_compound_source 'N'chwaning II mine, South Africa' _chemical_formula_sum 'Ca2 Si F O5 H3' _cell_length_a 10.999 _cell_length_b 8.176 _cell_length_c 5.6678 _cell_angle_alpha 94.24 _cell_angle_beta 89.00 _cell_angle_gamma 90.18 _cell_volume 508.220 _exptl_crystal_density_diffrn 2.748 _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 0.13260 0.79340 0.78410 1.00000 0.01080 Ca2 0.36860 0.79400 0.28490 1.00000 0.01070 Ca3 0.11950 0.47780 0.24920 1.00000 0.01050 Ca4 0.38200 0.48040 0.74670 1.00000 0.01050 Si1 0.42800 0.23920 0.21420 1.00000 0.00910 Si2 0.07010 0.23930 0.72780 1.00000 0.00890 F1 0.25130 0.62260 0.01300 1.00000 0.01220 F2 0.24900 0.62300 0.51180 1.00000 0.01130 O3 0.04380 0.04130 0.69710 0.50000 0.01320 O-H3 0.04380 0.04130 0.69710 0.50000 0.01320 O4 0.45630 0.04000 0.19650 0.50000 0.01520 O-H4 0.45630 0.04000 0.19650 0.50000 0.01520 O5 0.28100 0.26850 0.18970 0.50000 0.01330 O-H5 0.28100 0.26850 0.18970 0.50000 0.01330 O6 0.21720 0.26880 0.75400 0.50000 0.01190 O-H6 0.21720 0.26880 0.75400 0.50000 0.01190 O7 0.01010 0.32140 0.50050 1.00000 0.01200 O8 0.00690 0.31840 0.96470 1.00000 0.01120 Wat9 0.19080 0.95870 0.16030 1.00000 0.01960 Wat10 0.31020 0.95640 0.65660 1.00000 0.02050 O11 0.50660 0.68090 0.00340 1.00000 0.00940 O12 0.48670 0.32080 0.45800 1.00000 0.01120