#------------------------------------------------------------------------------ #$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $ #$Revision: 176428 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/53/18/1531808.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_1531808 loop_ _publ_author_name 'Moritomo, Y.' 'Ohoyama, K.' 'Nonobe, T.' 'Machida, A.' _publ_section_title ; Neutron investigation of Ru-doped Nd1/2 Ca1/2 Mn O3 - comparison with Cr-doped Nd1/2 Ca1/2 Mn O3 ; _journal_name_full 'Journal of the Physical Society of Japan' _journal_page_first 1626 _journal_page_last 1629 _journal_volume 71 _journal_year 2002 _chemical_formula_sum 'Ca0.5 Mn0.97 Nd0.5 O3 Ru0.03' _chemical_name_systematic 'Nd0.5 Ca0.5 (Mn0.97 Ru0.03) O3' _space_group_IT_number 62 _symmetry_space_group_name_Hall '-P 2c 2ab' _symmetry_space_group_name_H-M 'P b n m' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 5.3826 _cell_length_b 5.4106 _cell_length_c 7.6034 _cell_volume 221.435 _citation_journal_id_ASTM JUPSAU _cod_data_source_file Moritomo_JUPSAU_2002_1724.cif _cod_data_source_block Ca0.5Mn0.97Nd0.5O3Ru0.03 _cod_original_cell_volume 221.4346 _cod_original_sg_symbol_Hall '-P 2ac 2n (z,x,y)' _cod_database_code 1531808 loop_ _symmetry_equiv_pos_as_xyz x,y,z x+1/2,-y+1/2,-z -x+1/2,y+1/2,-z+1/2 -x,-y,z+1/2 -x,-y,-z -x-1/2,y-1/2,z x-1/2,-y-1/2,z-1/2 x,y,-z-1/2 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 Mn1 Mn+3 0.5 0 0 0.97 0.0 O1 O-2 0.9397 0.5134 0.25 1 0.0 Ru1 Ru+3 0.5 0 0 0.03 0.0 Ca1 Ca+2 0.0065 -0.0319 0.25 0.5 0.0 O2 O-2 0.2875 0.7137 0.0367 1 0.0 Nd1 Nd+3 0.0065 -0.0319 0.25 0.5 0.0