data_global _amcsd_formula_title 'F3 H4 Mn N' loop_ _publ_author_name 'Rubin J' 'Palacios E' 'Bartolome J' 'Rodriguez-Carvajal J' _journal_name_full 'Journal of Physics: Condensed Matter' _journal_volume 7 _journal_year 1995 _journal_page_first 563 _journal_page_last 575 _publ_section_title ; A single-crystal neutron diffraction study of N H4 Mn F3 _cod_database_code 1006079 ; _database_code_amcsd 0013267 _chemical_formula_sum 'Mn F3 N H4.001' _cell_length_a 4.2364 _cell_length_b 4.2364 _cell_length_c 4.2364 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 76.031 _exptl_crystal_density_diffrn 2.839 _symmetry_space_group_name_H-M 'P m 3 m' loop_ _space_group_symop_operation_xyz 'x,y,z' 'z,-x,y' '-y,z,-x' 'x,-y,z' '-z,x,-y' 'y,-z,x' '-x,y,-z' 'x,-z,-y' '-z,y,x' 'y,-x,-z' '-x,z,y' 'z,-y,-x' '-y,x,z' 'x,z,y' '-z,-y,-x' 'y,x,z' '-x,-z,-y' 'z,y,x' '-y,-x,-z' 'z,x,-y' '-y,-z,x' 'x,y,-z' '-z,-x,y' 'y,z,-x' '-x,-y,z' '-z,x,y' 'y,-z,-x' '-x,y,z' 'z,-x,-y' '-y,z,x' 'x,-y,-z' '-x,z,-y' 'z,-y,x' '-y,x,-z' 'x,-z,y' '-z,y,-x' 'y,-x,z' '-x,-z,y' 'z,y,-x' '-y,-x,z' 'x,z,-y' '-z,-y,x' 'y,x,-z' '-z,-x,-y' 'y,z,x' '-x,-y,-z' 'z,x,y' '-y,-z,-x' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mn1 0.00000 0.00000 0.00000 1.00000 F1 0.50000 0.00000 0.00000 1.00000 N1 0.50000 0.50000 0.50000 1.00000 H1 0.50000 0.68692 0.63895 0.16670 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 Mn1 0.00652 0.00652 0.00652 0.00000 0.00000 0.00000 F1 0.00615 0.02589 0.02589 0.00000 0.00000 0.00000 N1 0.01452 0.01452 0.01452 0.00000 0.00000 0.00000 H1 0.03928 0.04825 0.04007 0.00000 0.00000 -0.01849