#------------------------------------------------------------------------------ #$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $ #$Revision: 176429 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/52/99/1529902.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_1529902 loop_ _publ_author_name 'Elfakir, A.' 'Souron, J.P.' 'Robert, F.' 'Quarton, M.' _publ_section_title ; Structure cristalline de l'orthophosphate Li Zn P O4 ; _journal_name_full ; Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences, Serie C, Sciences Chimiques (1966-) ; _journal_page_first 199 _journal_page_last 203 _journal_volume 309 _journal_year 1989 _chemical_formula_sum 'Li O4 P Zn' _chemical_name_systematic 'Li Zn (P O4)' _space_group_IT_number 9 _symmetry_space_group_name_Hall 'C -2yc' _symmetry_space_group_name_H-M 'C 1 c 1' _cell_angle_alpha 90 _cell_angle_beta 111.03 _cell_angle_gamma 90 _cell_formula_units_Z 32 _cell_length_a 17.266 _cell_length_b 9.738 _cell_length_c 17.092 _cell_volume 2682.371 _citation_journal_id_ASTM CHDCAQ _cod_data_source_file Elfakir_CHDCAQ_1989_1929.cif _cod_data_source_block Li1O4P1Zn1 _cod_original_formula_sum 'Li1 O4 P1 Zn1' _cod_database_code 1529902 loop_ _symmetry_equiv_pos_as_xyz x,y,z x,-y,z+1/2 x+1/2,y+1/2,z x+1/2,-y+1/2,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 Zn5 Zn+2 -0.09261 -0.5344 -0.18854 1 0.0 Li3 Li+1 0.3473 0.285 0.1879 1 0.0 O27 O-2 -0.4824 0.0291 -0.1157 1 0.0 O4 O-2 0.0791 0.2505 0.0484 1 0.0 Li7 Li+1 0.3106 0.809 0.1933 1 0.0 O28 O-2 -0.3263 0.0003 -0.0498 1 0.0 O23 O-2 -0.199 -0.1551 -0.3925 1 0.0 O19 O-2 -0.2336 -0.2257 -0.1145 1 0.0 Zn3 Zn+2 -0.34576 -0.2851 -0.18944 1 0.0 O32 O-2 -0.3617 -0.223 -0.3041 1 0.0 O20 O-2 -0.0783 -0.2497 -0.0502 1 0.0 O22 O-2 -0.1407 0.035 -0.4524 1 0.0 Li1 Li+1 0.0651 0.06 0.1882 1 0.0 Zn7 Zn+2 -0.31436 -0.8107 -0.18884 1 0.0 O16 O-2 0.363 0.217 0.2962 1 0.0 O5 O-2 0.0441 0.148 0.3592 1 0.0 O6 O-2 0.1383 -0.0346 0.4501 1 0.0 O29 O-2 -0.2966 -0.3998 -0.362 1 0.0 P4 P+5 0.3739 0.3113 0.3748 1 0.0 O7 O-2 0.1977 0.1595 0.3918 1 0.0 O10 O-2 0.3893 -0.033 0.2023 1 0.0 Li8 Li+1 0.2787 0.54 0.4388 1 0.0 O3 O-2 0.2334 0.2195 0.1124 1 0.0 O14 O-2 0.3897 0.2149 0.4501 1 0.0 P1 P+5 0.1568 0.283 0.1249 1 0.0 O30 O-2 -0.3891 -0.2174 -0.4531 1 0.0 O25 O-2 -0.417 -0.1869 -0.14 1 0.0 O9 O-2 0.42 0.1859 0.1378 1 0.0 O2 O-2 0.1414 0.226 0.1987 1 0.0 O31 O-2 -0.4504 -0.4043 -0.3927 1 0.0 Li4 Li+1 0.309 0.071 0.4395 1 0.0 Li6 Li+1 0.0588 0.819 0.4407 1 0.0 Li2 Li+1 0.0265 0.285 0.4387 1 0.0 Zn2 Zn+2 -0.02773 -0.2864 -0.441 1 0.0 O11 O-2 0.4808 -0.0322 0.1129 1 0.0 O21 O-2 -0.0457 -0.1511 -0.3627 1 0.0 Zn1 Zn+2 -0.06711 -0.0625 -0.18915 1 0.0 O13 O-2 0.2951 0.397 0.3578 1 0.0 P5 P+5 -0.156 -0.2836 -0.1268 1 0.0 Zn8 Zn+2 -0.27819 -0.536 -0.43955 1 0.0 P6 P+5 -0.12326 -0.0633 -0.377 1 0.0 P3 P+5 0.4049 0.0307 0.1245 1 0.0 P8 P+5 -0.3742 -0.312 -0.3775 1 0.0 O1 O-2 0.1692 0.4388 0.1376 1 0.0 P7 P+5 -0.4044 -0.0313 -0.1265 1 0.0 Zn4 Zn+2 -0.30917 -0.0697 -0.44051 1 0.0 O15 O-2 0.448 0.4101 0.3915 1 0.0 Li5 Li+1 0.0944 0.531 0.1871 1 0.0 O8 O-2 0.1119 -0.024 0.2987 1 0.0 O18 O-2 -0.1439 -0.217 -0.2051 1 0.0 O24 O-2 -0.1057 0.028 -0.2952 1 0.0 Zn6 Zn+2 -0.05997 -0.8172 -0.44002 1 0.0 O17 O-2 -0.1667 -0.4393 -0.1404 1 0.0 O26 O-2 -0.3877 0.027 -0.2009 1 0.0 O12 O-2 0.3275 0.0009 0.0461 1 0.0 P2 P+5 0.1231 0.0624 0.375 1 0.0