data_global _chemical_name_mineral 'Barberiite' loop_ _publ_author_name 'Caron A P' 'Ragle J L' _journal_name_full 'Acta Crystallographica, Section B' _journal_volume 27 _journal_year 1971 _journal_page_first 1102 _journal_page_last 1107 _publ_section_title ; Refinement of the structure of orthorhombic ammonium tetrafluoroborate, NH4BF4 ; _database_code_amcsd 0019268 _chemical_compound_source 'Synthetic' _chemical_formula_sum 'F4 B N H4' _cell_length_a 9.077 _cell_length_b 5.679 _cell_length_c 7.279 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 375.220 _exptl_crystal_density_diffrn 1.856 _symmetry_space_group_name_H-M 'P n m a' loop_ _space_group_symop_operation_xyz 'x,y,z' 'x,1/2-y,z' '-x,1/2+y,-z' '1/2-x,1/2+y,1/2+z' '1/2+x,1/2-y,1/2-z' '1/2+x,y,1/2-z' '1/2-x,-y,1/2+z' '-x,-y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z F1 0.07520 0.25000 0.61110 F2 0.82830 0.25000 0.56370 F3 0.92410 0.05170 0.80300 B 0.94030 0.25000 0.69310 N 0.31400 0.25000 0.33600 H1 0.22500 0.25000 0.34600 H2 0.32700 0.25000 0.23400 H3 0.34600 0.12100 0.37200 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 F1 0.04675 0.08251 0.08079 0.00000 0.06594 0.00000 F2 0.06637 0.06013 0.03731 0.00000 -0.03950 0.00000 F3 0.05802 0.03872 0.04375 0.00366 -0.00234 0.01633 B 0.03965 0.03889 0.02872 0.00000 0.00167 0.00000 N 0.03005 0.04477 0.03167 0.00000 -0.00134 0.00000