data_global _amcsd_formula_title 'K0.008 Na0.992 O5 P Ti' loop_ _publ_author_name 'Dahaoui S' 'Hansen N' 'Menaert B' _journal_name_full 'Acta Crystallographica, Section C' _journal_volume 53 _journal_year 1997 _journal_page_first 1173 _journal_page_last 1176 _publ_section_title ; Na Ti O P O4 and K Ti O P O4 at 110 K _cod_database_code 1008807 ; _database_code_amcsd 0016678 _chemical_formula_sum 'Ti2 O10 P2 Na1.984 K.016' _cell_length_a 12.555 _cell_length_b 6.258 _cell_length_c 10.554 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 829.219 _exptl_crystal_density_diffrn 2.915 _symmetry_space_group_name_H-M 'P n a 21' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2-y,z' '1/2-x,1/2+y,1/2+z' '-x,-y,1/2+z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ti1 0.37281 0.52051 0.00000 1.00000 O1 0.29095 0.54620 -0.12855 1.00000 Ti2 0.22859 0.28885 0.23696 1.00000 O2 0.25563 0.49340 0.12769 1.00000 P1 0.48113 0.34054 0.26904 1.00000 O3 0.47256 0.52420 0.17468 1.00000 O4 0.49351 0.43220 0.40437 1.00000 O5 0.38023 0.20199 0.26988 1.00000 O6 0.57531 0.19186 0.23620 1.00000 P2 0.18359 0.52416 0.50642 1.00000 O7 0.11745 0.32975 0.54468 1.00000 O8 0.10849 0.71437 0.49746 1.00000 O9 0.27016 0.55460 0.60905 1.00000 O10 0.24163 0.49290 0.38020 1.00000 Na1 0.34398 0.79843 0.27765 0.98400 K1 0.38200 0.80600 0.32400 0.01600 Na2 0.09995 0.75271 0.07597 1.00000 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Ti1 0.00318 0.00269 0.00280 -0.00007 -0.00010 0.00018 O1 0.00560 0.00550 0.00430 -0.00020 -0.00150 0.00140 Ti2 0.00271 0.00314 0.00276 -0.00013 0.00029 -0.00006 O2 0.00510 0.00500 0.00460 0.00010 0.00130 0.00100 P1 0.00256 0.00359 0.00323 0.00003 -0.00034 0.00010 O3 0.00550 0.00520 0.00530 -0.00050 -0.00110 0.00190 O4 0.00470 0.00740 0.00390 0.00010 -0.00070 -0.00140 O5 0.00270 0.00530 0.00610 -0.00090 -0.00010 0.00060 O6 0.00300 0.00590 0.00610 0.00080 0.00050 -0.00070 P2 0.00396 0.00252 0.00293 -0.00004 -0.00005 -0.00030 O7 0.00690 0.00279 0.00610 -0.00080 0.00120 0.00000 O8 0.00570 0.00290 0.00620 0.00070 -0.00030 0.00030 O9 0.00560 0.00580 0.00470 0.00120 -0.00160 -0.00160 O10 0.00640 0.00560 0.00390 -0.00100 0.00130 -0.00140 Na1 0.01430 0.00880 0.00960 0.00120 0.00240 0.00010 K1 0.01430 0.00880 0.00960 0.00120 0.00240 0.00010 Na2 0.00990 0.01530 0.01450 0.00490 -0.00210 -0.00230