#------------------------------------------------------------------------------ #$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/1000031.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. # #====================================================================== # CRYSTAL DATA #---------------------------------------------------------------------- data_1000031 _chemical_formula_sum 'Ba2 Cu4 O8 Y' _[local]_cod_chemical_formula_sum_orig 'Y Ba2 Cu4 O8' _cell_length_a 3.8402(1) _cell_length_b 3.8708(1) _cell_length_c 27.2309(3) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _space_group_IT_number 65 _symmetry_space_group_name_Hall '-C 2 2' _symmetry_space_group_name_H-M 'C m m m' _[local]_cod_cif_authors_sg_H-M 'A m m m' loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z 3 -x,y,-z 4 x,-y,-z 5 -x,-y,-z 6 x,y,-z 7 x,-y,z 8 -x,y,z 9 x+1/2,y+1/2,z 10 -x+1/2,-y+1/2,z 11 -x+1/2,y+1/2,-z 12 x+1/2,-y+1/2,-z 13 -x+1/2,-y+1/2,-z 14 x+1/2,y+1/2,-z 15 x+1/2,-y+1/2,z 16 -x+1/2,y+1/2,z loop_ _atom_site_label _atom_site_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_thermal_displace_type _atom_site_B_iso_or_equiv _atom_site_type_symbol Y1 1.0 0.5 0.5 0 Biso 1.000 Y Ba1 1.0 0.5 0.5 0.13502(7) Biso 1.000 Ba Cu1 1.0 0 0 0.21296(4) Biso 1.000 Cu Cu2 1.0 0 0 0.06138(4) Biso 1.000 Cu O1 1.0 0 0 0.14562(6) Biso 1.000 O O2 1.0 0.5 0 0.05253(6) Biso 1.000 O O3 1.0 0 0.5 0.05214(6) Biso 1.000 O O4 1.0 0 0.5 0.21822(7) Biso 1.000 O _cod_database_code 1000031