data_global _amcsd_formula_title 'Br3 H18 Nd O18' loop_ _publ_author_name 'Helmholz L' _journal_name_full 'Journal of the American Chemical Society' _journal_volume 61 _journal_year 1939 _journal_page_first 1544 _journal_page_last 1550 _publ_section_title ; The Crystal Structure of Neodymium Enneahydrate, Nd (Br O3)3 (H2 O)9 _cod_database_code 1010204 ; _database_code_amcsd 0017140 _chemical_formula_sum 'Nd Br3 O18' _cell_length_a 11.73 _cell_length_b 11.73 _cell_length_c 6.76 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 805.514 _exptl_crystal_density_diffrn 2.770 _symmetry_space_group_name_H-M 'P 63 m c' loop_ _space_group_symop_operation_xyz 'x,y,z' '-x,-x+y,1/2+z' 'x-y,x,1/2+z' '-y,-x,z' '-y,x-y,z' 'x-y,-y,1/2+z' '-x,-y,1/2+z' 'x,x-y,z' '-x+y,-x,z' 'y,x,1/2+z' 'y,-x+y,1/2+z' '-x+y,y,z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Nd1 0.33333 0.66667 0.25000 Br1 0.13000 -0.13000 0.73000 O1 0.42500 -0.42500 0.49000 O2 0.42500 -0.42500 0.01000 O3 0.21500 -0.21500 0.25000 O4 0.06500 0.36500 0.75000 O5 0.10500 -0.10500 0.53000