data_global _chemical_name_mineral 'Babefphite' loop_ _publ_author_name 'Simonov M A' 'Egorov-Tismenko Y K' 'Belov N V' _journal_name_full 'Soviet Physics Crystallography' _journal_volume 25 _journal_year 1980 _journal_page_first 28 _journal_page_last 31 _publ_section_title ; Use of modern X-ray equipment to solve fine problems of structural mineralogy by the example of the crystal structure of babefphite BaBe(PO4)F ; _database_code_amcsd 0019355 _chemical_compound_source 'Aunik F-Be deposit, Transbaikalia, Eastern-Siberian Region, Russia' _chemical_formula_sum 'Ba Be P O4 F' _cell_length_a 6.889 _cell_length_b 16.814 _cell_length_c 6.902 _cell_angle_alpha 90.01 _cell_angle_beta 89.99 _cell_angle_gamma 90.32 _cell_volume 799.458 _exptl_crystal_density_diffrn 4.325 _symmetry_space_group_name_H-M 'F 1' loop_ _space_group_symop_operation_xyz 'x,y,z' 'x,1/2+y,1/2+z' '1/2+x,y,1/2+z' '1/2+x,1/2+y,z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Ba1 0.00000 0.00000 0.00000 Ba2 0.25000 0.25000 0.25000 Be1 0.26400 0.17030 0.74100 Be2 0.51400 0.41840 0.51100 P1 0.00990 0.08280 0.48950 P2 0.26030 0.33250 0.76090 O1 0.16370 0.07940 0.33340 O2 0.89810 0.00260 0.50020 O3 0.14670 0.25210 0.74980 O4 0.34990 0.34880 0.56010 O5 0.41270 0.32910 0.91670 O6 0.35990 0.14830 0.94790 O7 0.10020 0.09810 0.69040 O8 0.10860 0.39910 0.80140 F1 0.41800 0.17410 0.58180 F2 0.16820 0.42350 0.16850 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 Ba1 0.00734 0.01203 0.01051 -0.00190 0.00038 0.00089 Ba2 0.00849 0.00975 0.00912 -0.00038 0.00051 -0.00165 Be1 0.01267 0.01013 0.01267 -0.00760 0.00633 0.00507 Be2 0.01267 0.00633 0.00380 0.00000 -0.00760 0.00126 P1 0.00393 0.00507 0.00532 -0.00190 0.00000 0.00013 P2 0.00456 0.00380 0.00481 -0.00013 0.00025 -0.00013 O1 0.01013 0.01266 0.01013 0.00000 0.00380 -0.00126 O2 0.00760 0.00507 0.01646 -0.00127 0.00127 -0.00253 O3 0.00633 0.00507 0.01900 0.00000 0.00000 0.00126 O4 0.01267 0.01013 0.02026 -0.00633 0.00380 -0.00253 O5 0.00887 0.01266 0.01013 0.00000 -0.00253 -0.00126 O6 0.01140 0.00887 0.00887 0.00000 -0.00253 0.00000 O7 0.01013 0.00887 0.00760 -0.00253 -0.00253 0.00000 O8 0.01267 0.00887 0.00887 0.00127 0.00253 0.00000 F1 0.01013 0.01520 0.01140 -0.00253 0.00253 0.00000 F2 0.00887 0.01266 0.01140 -0.00253 -0.00127 -0.00126