#------------------------------------------------------------------------------ #$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $ #$Revision: 176429 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/54/17/1541797.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_1541797 loop_ _publ_author_name 'Ozols, J.' 'Tetere, I.V.' 'Berzinya, I.P.' _publ_section_title ; Crystal structure of zinc triborate Zn (B3 O3 (O H)5) H2 O and manganese tetraborate Mn (B4 O5 (O H)4)7 H2 O ; _journal_name_full 'Boraty Boratnye Sist. 1978 Izd. Zinatne, Riga (USSR)' _journal_page_first 78 _journal_page_last 85 _journal_volume 1978 _journal_year 1978 _chemical_formula_sum 'B4 H18 Mn O16' _chemical_name_systematic 'Mn (B4 O5 (O H)4) (H2 O)7' _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 57.9 _cell_angle_beta 103.7 _cell_angle_gamma 107.8 _cell_formula_units_Z 2 _cell_length_a 10.76 _cell_length_b 9.9 _cell_length_c 7.98 _cell_volume 682.711 _citation_journal_id_ASTM 40BNAW _cod_data_source_file Ozols_40BNAW_1978_1395.cif _cod_data_source_block H18B4Mn1O16 _cod_original_cell_volume 682.7113 _cod_original_formula_sum 'H18 B4 Mn1 O16' _cod_database_code 1541797 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_U_iso_or_equiv O12 O-2 0.901 -0.267 0.871 1 0.0 B4 B+3 0.806 0.184 0.807 1 0.0 O3 O-2 0.856 0.446 0.857 1 0.0 O1 O-2 0.454 0.203 0.743 1 0.0 O16 O-2 0.091 0.106 0.735 1 0.0 O8 O-2 0.791 0.257 1.21 1 0.0 Mn1 Mn+2 0.727 -0.17 0.803 1 0.0 O14 O-2 0.729 -0.069 0.484 1 0.0 B1 B+3 0.586 0.222 0.807 1 0.0 O2 O-2 0.635 0.274 0.944 1 0.0 O6 O-2 -0.837 0.057 0.791 1 0.0 O4 O-2 0.992 0.615 0.617 1 0.0 O11 O-2 0.61 -0.396 0.818 1 0.0 O5 O-2 0.889 0.347 0.674 1 0.0 B2 B+3 0.909 0.466 0.722 1 0.0 B3 B+3 0.779 0.28 1.014 1 0.0 O9 O-2 0.822 0.16 1.004 1 0.0 O13 O-2 0.715 -0.279 1.126 1 0.0 O10 O-2 0.535 -0.113 0.755 1 0.0 O7 O-2 0.665 0.19 0.723 1 0.0 O15 O-2 0.655 0.395 0.314 1 0.0