#------------------------------------------------------------------------------ #$Date: 2019-07-13 10:55:16 +0300 (Sat, 13 Jul 2019) $ #$Revision: 217003 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/55/21/1552103.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_1552103 loop_ _publ_author_name 'Schmitt, A.C.' 'Tokuda, M.' 'Yoshiasa, A.' 'Nishiyama, T.' _publ_section_title ; Titanian andradite in the Nomo rodingite: Chemistry, crystallography, and reaction relations ; _journal_name_full 'Journal of Mineralogical and Petrological Sciences' _journal_page_first 111 _journal_page_last 121 _journal_volume 114 _journal_year 2019 _chemical_formula_sum 'Ca3 Fe' _chemical_name_common 'titanian andradite' _chemical_name_mineral 'titanian andradite' _space_group_IT_number 230 _space_group_name_Hall '-I 4bd 2c 3' _space_group_name_H-M_alt 'I a -3 d' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 12.0750(6) _cell_length_b 12.0750(6) _cell_length_c 12.0750(6) _cell_volume 1760.60(15) _cod_data_source_file titanian-andradite.cif _cod_data_source_block titanian-andradite _cod_original_formula_sum 'Ca3.0 Fe' _cod_database_code 1552103 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -x,-y,-z 3 -x+1/2,-y,z+1/2 4 x+1/2,y,-z+1/2 5 -x,y+1/2,-z+1/2 6 x,-y+1/2,z+1/2 7 x+1/2,-y+1/2,-z 8 -x+1/2,y+1/2,z 9 z,x,y 10 -z,-x,-y 11 z+1/2,-x+1/2,-y 12 -z+1/2,x+1/2,y 13 -z+1/2,-x,y+1/2 14 z+1/2,x,-y+1/2 15 -z,x+1/2,-y+1/2 16 z,-x+1/2,y+1/2 17 y,z,x 18 -y,-z,-x 19 -y,z+1/2,-x+1/2 20 y,-z+1/2,x+1/2 21 y+1/2,-z+1/2,-x 22 -y+1/2,z+1/2,x 23 -y+1/2,-z,x+1/2 24 y+1/2,z,-x+1/2 25 y+3/4,x+1/4,-z+1/4 26 -y+1/4,-x+3/4,z+3/4 27 -y+3/4,-x+3/4,-z+3/4 28 y+1/4,x+1/4,z+1/4 29 y+1/4,-x+1/4,z+3/4 30 -y+3/4,x+3/4,-z+1/4 31 -y+1/4,x+3/4,z+1/4 32 y+3/4,-x+1/4,-z+3/4 33 x+3/4,z+1/4,-y+1/4 34 -x+1/4,-z+3/4,y+3/4 35 -x+1/4,z+3/4,y+1/4 36 x+3/4,-z+1/4,-y+3/4 37 -x+3/4,-z+3/4,-y+3/4 38 x+1/4,z+1/4,y+1/4 39 x+1/4,-z+1/4,y+3/4 40 -x+3/4,z+3/4,-y+1/4 41 z+3/4,y+1/4,-x+1/4 42 -z+1/4,-y+3/4,x+3/4 43 z+1/4,-y+1/4,x+3/4 44 -z+3/4,y+3/4,-x+1/4 45 -z+1/4,y+3/4,x+1/4 46 z+3/4,-y+1/4,-x+3/4 47 -z+3/4,-y+3/4,-x+3/4 48 z+1/4,y+1/4,x+1/4 49 x+1/2,y+1/2,z+1/2 50 -x+1/2,-y+1/2,-z+1/2 51 -x,-y+1/2,z 52 x,y+1/2,-z 53 -x+1/2,y,-z 54 x+1/2,-y,z 55 x,-y,-z+1/2 56 -x,y,z+1/2 57 z+1/2,x+1/2,y+1/2 58 -z+1/2,-x+1/2,-y+1/2 59 z,-x,-y+1/2 60 -z,x,y+1/2 61 -z,-x+1/2,y 62 z,x+1/2,-y 63 -z+1/2,x,-y 64 z+1/2,-x,y 65 y+1/2,z+1/2,x+1/2 66 -y+1/2,-z+1/2,-x+1/2 67 -y+1/2,z,-x 68 y+1/2,-z,x 69 y,-z,-x+1/2 70 -y,z,x+1/2 71 -y,-z+1/2,x 72 y,z+1/2,-x 73 y+1/4,x+3/4,-z+3/4 74 -y+3/4,-x+1/4,z+1/4 75 -y+1/4,-x+1/4,-z+1/4 76 y+3/4,x+3/4,z+3/4 77 y+3/4,-x+3/4,z+1/4 78 -y+1/4,x+1/4,-z+3/4 79 -y+3/4,x+1/4,z+3/4 80 y+1/4,-x+3/4,-z+1/4 81 x+1/4,z+3/4,-y+3/4 82 -x+3/4,-z+1/4,y+1/4 83 -x+3/4,z+1/4,y+3/4 84 x+1/4,-z+3/4,-y+1/4 85 -x+1/4,-z+1/4,-y+1/4 86 x+3/4,z+3/4,y+3/4 87 x+3/4,-z+3/4,y+1/4 88 -x+1/4,z+1/4,-y+3/4 89 z+1/4,y+3/4,-x+3/4 90 -z+3/4,-y+1/4,x+1/4 91 z+3/4,-y+3/4,x+1/4 92 -z+1/4,y+1/4,-x+3/4 93 -z+3/4,y+1/4,x+3/4 94 z+1/4,-y+3/4,-x+1/4 95 -z+1/4,-y+1/4,-x+1/4 96 z+3/4,y+3/4,x+3/4 loop_ _atom_site_label _atom_site_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_adp_type _atom_site_U_iso_or_equiv _atom_site_type_symbol X 1.0 0.125000 0.000000 0.250000 Uiso 0.0079(6) Ca YFe 0.6400 0.000000 0.000000 0.000000 Uiso 0.0065(5) Fe YTi 0.2500 0.000000 0.000000 0.000000 Uiso 0.0065(5) Ti YMg 0.1100 0.000000 0.000000 0.000000 Uiso 0.0065(5) Mg ZSi 0.9000 0.375000 0.000000 0.250000 Uiso 0.0044(9) Si ZAl 0.0300 0.375000 0.000000 0.250000 Uiso 0.0044(9) Al O 1.0 0.0385(3) 0.0486(3) 0.6548(3) Uiso 0.0066(8) O