#------------------------------------------------------------------------------ #$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $ #$Revision: 176429 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/52/63/1526353.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_1526353 loop_ _publ_author_name 'Renaudin, G.' 'Fischer, P.' 'Yvon, K.' _publ_section_title ; Tetragonal structure of neodymium deuteride Nd D2.27 revisited ; _journal_name_full 'Journal of Alloys Compd.' _journal_page_first 9 _journal_page_last 13 _journal_volume 329 _journal_year 2001 _chemical_formula_sum 'D2.272 Nd' _chemical_name_systematic 'Nd D2.272' _space_group_IT_number 141 _symmetry_space_group_name_Hall '-I 4bd 2' _symmetry_space_group_name_H-M 'I 41/a m d :2' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 5.42542 _cell_length_b 5.42542 _cell_length_c 10.8818 _cell_volume 320.308 _citation_journal_id_ASTM JALCEU _cod_data_source_file Renaudin_JALCEU_2001_1346.cif _cod_data_source_block D2.272Nd1 _cod_original_cell_volume 320.3077 _cod_original_formula_sum 'D2.272 Nd1' _cod_database_code 1526353 loop_ _symmetry_equiv_pos_as_xyz x,y,z -y+1/4,x+3/4,z+1/4 -x+1/2,-y,z+1/2 y+1/4,-x+1/4,z+3/4 x,-y,-z y+1/4,x+3/4,-z+1/4 -x+1/2,y,-z+1/2 -y+1/4,-x+1/4,-z+3/4 -x,-y,-z y-1/4,-x-3/4,-z-1/4 x-1/2,y,-z-1/2 -y-1/4,x-1/4,-z-3/4 -x,y,z -y-1/4,-x-3/4,z-1/4 x-1/2,-y,z-1/2 y-1/4,x-1/4,z-3/4 x+1/2,y+1/2,z+1/2 -y+3/4,x+5/4,z+3/4 -x+1,-y+1/2,z+1 y+3/4,-x+3/4,z+5/4 x+1/2,-y+1/2,-z+1/2 y+3/4,x+5/4,-z+3/4 -x+1,y+1/2,-z+1 -y+3/4,-x+3/4,-z+5/4 -x+1/2,-y+1/2,-z+1/2 y+1/4,-x-1/4,-z+1/4 x,y+1/2,-z -y+1/4,x+1/4,-z-1/4 -x+1/2,y+1/2,z+1/2 -y+1/4,-x-1/4,z+1/4 x,-y+1/2,z y+1/4,x+1/4,z-1/4 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 D1 D 0.2648 0 0 0.957 0.0 Nd1 Nd 0 0.25 0.1221 1 0.0 D2 D 0 0.75 0.125 0.716 0.0