#------------------------------------------------------------------------------ #$Date: 2023-04-06 15:31:51 +0300 (Thu, 06 Apr 2023) $ #$Revision: 282478 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/01/00/1010015.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_1010015 loop_ _publ_author_name 'Ssu-Mien Fang' _publ_section_title ; The crystal structure of sodium metaborate Na~3~B~3~O~6~ ; _journal_coden_ASTM ZEKGAX _journal_issue 1-6 _journal_name_full ; Zeitschrift f\"ur Kristallographie - Crystalline Materials ; _journal_page_first 1 _journal_page_last 8 _journal_paper_doi 10.1524/zkri.1938.99.1.1 _journal_volume 99 _journal_year 1938 _chemical_formula_structural 'Na3 B3 O6' _chemical_formula_sum 'B3 Na3 O6' _chemical_name_systematic 'Sodium metaborate' _space_group_IT_number 167 _symmetry_cell_setting trigonal _symmetry_space_group_name_Hall '-P 3* 2n' _symmetry_space_group_name_H-M 'R -3 c :R' _cell_angle_alpha 111.48 _cell_angle_beta 111.48 _cell_angle_gamma 111.48 _cell_formula_units_Z 2 _cell_length_a 7.22(1) _cell_length_b 7.22(1) _cell_length_c 7.22(1) _cell_volume 266.0 _database_code_amcsd 0016948 _exptl_crystal_density_diffrn 2.464 _exptl_crystal_density_meas 2.46(0) _cod_original_sg_symbol_H-M 'R -3 c R' _cod_database_code 1010015 loop_ _symmetry_equiv_pos_as_xyz x,y,z y,z,x z,x,y -x,-y,-z -y,-z,-x -z,-x,-y 1/2+y,1/2+x,1/2+z 1/2+z,1/2+y,1/2+x 1/2+x,1/2+z,1/2+y 1/2-y,1/2-x,1/2-z 1/2-z,1/2-y,1/2-x 1/2-x,1/2-z,1/2-y loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_Wyckoff_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_attached_hydrogens _atom_site_calc_flag Na1 Na1+ 6 e 0.696(3) -0.196 0.25 1. 0 d B1 B3+ 6 e 0.362(6) 0.138 0.25 1. 0 d O1 O2- 6 e 0.479(6) 0.021 0.25 1. 0 d O2 O2- 6 e 0.138(6) 0.362 0.25 1. 0 d loop_ _atom_type_symbol _atom_type_oxidation_number Na1+ 1.000 B3+ 3.000 O2- -2.000 loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 AMCSD 0016948