data_global _chemical_name_mineral 'Bultfonteinite' loop_ _publ_author_name 'McIver E J' _journal_name_full 'Acta Crystallographica' _journal_volume 16 _journal_year 1963 _journal_page_first 551 _journal_page_last 558 _publ_section_title ; The structure of bultfonteinite, Ca4Si2O10F2H6 ; _database_code_amcsd 0009278 _chemical_compound_source 'Bultfontein mine, Kimberley, South Africa' _chemical_formula_sum 'Ca2 Si O5 F H3' _cell_length_a 10.992 _cell_length_b 8.185 _cell_length_c 5.671 _cell_angle_alpha 93.95 _cell_angle_beta 91.32 _cell_angle_gamma 89.85 _cell_volume 508.870 _exptl_crystal_density_diffrn 2.744 _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_U_iso_or_equiv Ca1 0.13310 0.79380 0.78340 0.00836 Ca2 0.36950 0.79420 0.28730 0.00887 Ca3 0.12040 0.47590 0.24950 0.00963 Ca4 0.38290 0.47910 0.74480 0.01013 Si1 0.42660 0.24040 0.21460 0.00633 Si2 0.07010 0.23970 0.73250 0.00633 O1 0.27970 0.26780 0.18410 0.00671 O2 0.21920 0.27080 0.75930 0.00722 O3 0.01620 0.32800 0.49550 0.00469 O4 0.00180 0.31520 0.95970 0.00507 O5 0.49350 0.68300 0.98700 0.00671 O6 0.47950 0.31900 0.45750 0.00722 O-H1 0.04220 0.03820 0.70030 0.00507 O-H2 0.45800 0.03690 0.19630 0.00633 F1 0.25120 0.61860 0.02500 0.00545 F2 0.24780 0.62530 0.50610 0.00342 Wat1 0.19350 0.95640 0.16420 0.00887 Wat2 0.30940 0.95790 0.64880 0.01140