data_global _chemical_name_mineral 'Ferruccite' loop_ _publ_author_name 'Brunton G' _journal_name_full 'Acta Crystallographica, Section B' _journal_volume 24 _journal_year 1968 _journal_page_first 1703 _journal_page_last 1704 _publ_section_title ; Refinement of the structure of NaBF4 ; _database_code_amcsd 0009350 _chemical_compound_source 'Synthetic' _chemical_formula_sum 'Na B F4' _cell_length_a 6.8368 _cell_length_b 6.2619 _cell_length_c 6.7916 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 290.758 _exptl_crystal_density_diffrn 2.508 _symmetry_space_group_name_H-M 'C m c m' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,z' 'x,-y,1/2+z' '1/2+x,1/2-y,1/2+z' '-x,y,1/2-z' '1/2-x,1/2+y,1/2-z' '-x,y,z' '1/2-x,1/2+y,z' 'x,-y,-z' '1/2+x,1/2-y,-z' 'x,y,1/2-z' '1/2+x,1/2+y,1/2-z' '-x,-y,1/2+z' '1/2-x,1/2-y,1/2+z' '-x,-y,-z' '1/2-x,1/2-y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Na 0.00000 0.65520 0.25000 B 0.00000 0.16080 0.25000 F1 0.00000 0.29200 0.08460 F2 0.16440 0.03120 0.25000 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 Na 0.03220 0.02404 0.02080 0.00000 0.00000 0.00000 B 0.02013 0.01549 0.01776 0.00000 0.00000 0.00000 F1 0.04381 0.02721 0.02033 0.00000 0.00000 62.48079 F2 0.02865 0.03099 0.04697 0.01171 0.00000 0.00000