#------------------------------------------------------------------------------ #$Date: 2017-01-29 23:22:55 +0200 (Sun, 29 Jan 2017) $ #$Revision: 191079 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/10/47/2104747.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2104747 loop_ _publ_author_name 'Elliot, Alexander Dean' _publ_section_title ; Structure of pyrrhotite 5C (Fe~9~S~10~) ; _journal_coeditor_code KD5037 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 271 _journal_page_last 279 _journal_paper_doi 10.1107/S0108768110011845 _journal_volume 66 _journal_year 2010 _chemical_formula_sum 'B6 La' _chemical_formula_weight 203.772 _chemical_name_common 'Lanthanum Hexaboride' _space_group_crystal_system cubic _space_group_IT_number 221 _space_group_name_Hall '-P 4 2 3' _space_group_name_H-M_alt 'P m -3 m' _symmetry_space_group_name_Hall '-P 4 2 3' _symmetry_space_group_name_H-M 'P m -3 m' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 1 _cell_length_a 4.15706(1) _cell_length_b 4.15706(1) _cell_length_c 4.15706(1) _cell_volume 71.8388(3) _exptl_absorpt_coefficient_mu 21.62738(11) _exptl_crystal_density_diffrn 4.71028(2) _pd_block_id 2010-05-13T00:45|LaB6|A.Elliot|5Ca3 _pd_proc_ls_profile_function ; Crystallite size and strain modelled with Lorentzian and Gaussian component convolutions LaB6 Phase CS_L(@, 3613.51461`_119.22568 min 1000 max 50000) ; _refine_ls_R_I_factor 0.02146 _cod_data_source_file kd5037.cif _cod_data_source_block (5Ca3)_LaB6 _cod_depositor_comments ; Moving _atom_site_aniso_U_* data items from the _atom_site loop to the _atom_site_aniso loop and adding the _atom_site_aniso_label data item. Antanas Vaitkus, 2017-01-29 ; _cod_original_cell_volume 71.8388(4) _cod_database_code 2104747 loop_ _symmetry_equiv_pos_as_xyz '-x, -y, -z' '-x, -y, z' '-x, -z, -y' '-x, -z, y' '-x, z, -y' '-x, z, y' '-x, y, -z' '-x, y, z' '-y, -x, -z' '-y, -x, z' '-y, -z, -x' '-y, -z, x' '-y, z, -x' '-y, z, x' '-y, x, -z' '-y, x, z' '-z, -x, -y' '-z, -x, y' '-z, -y, -x' '-z, -y, x' '-z, y, -x' '-z, y, x' '-z, x, -y' '-z, x, y' 'z, -x, -y' 'z, -x, y' 'z, -y, -x' 'z, -y, x' 'z, y, -x' 'z, y, x' 'z, x, -y' 'z, x, y' 'y, -x, -z' 'y, -x, z' 'y, -z, -x' 'y, -z, x' 'y, z, -x' 'y, z, x' 'y, x, -z' 'y, x, z' 'x, -y, -z' 'x, -y, z' 'x, -z, -y' 'x, -z, y' 'x, z, -y' 'x, z, y' 'x, y, -z' 'x, y, z' 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 La1 0.00338(5) 0.00338(5) 0.00338(5) 0 0 0 B1 0.00534(94) 0.00000(45) 0.00000(45) 0 0 0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La1 La 1 0 0 0 1 B1 B 6 0.19854(40) 0.5 0.5 1 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source La La 57.085 3.411 'Default dataset used by TOPAS R3' B B 5.002 0.0010 'Default dataset used by TOPAS R3' loop_ _citation_title _citation_page_first _citation_page_last _citation_year _citation_journal_abbrev _citation_journal_volume _citation_journal_id_ISSN ; X-ray structural investigation of single crystals of lanthanum, cerium, and samarium hexaborides ; 803 805 1986 ; ; ; ; ; ;