data_global _amcsd_formula_title 'Mo1.983 O17 P3 Rb2 W1.017' loop_ _publ_author_name 'Leclaire A' 'Borel M' 'Chardon J' 'Raveau B' _journal_name_full 'Journal of Solid State Chemistry' _journal_volume 130 _journal_year 1997 _journal_page_first 48 _journal_page_last 53 _publ_section_title ; Mixed valent molybdenotungsten monophosphate Rb2 Mo2 W O5 (P O4)3: an interconnected tunnel structure _cod_database_code 1001809 ; _database_code_amcsd 0013922 _chemical_formula_sum '(W1.017 Mo1.983) Rb2 P3 O17' _cell_length_a 10.756 _cell_length_b 9.493 _cell_length_c 15.478 _cell_angle_alpha 90 _cell_angle_beta 108.99 _cell_angle_gamma 90 _cell_volume 1494.395 _exptl_crystal_density_diffrn 4.058 _symmetry_space_group_name_H-M 'P 1 21/n 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2-y,1/2+z' '1/2-x,1/2+y,1/2-z' '-x,-y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy W1 0.31228 0.12260 0.06091 0.57200 Mo1 0.31228 0.12260 0.06091 0.42800 W2 0.47650 0.25440 0.40162 0.32800 Mo2 0.47650 0.25440 0.40162 0.67200 W3 0.80190 0.11970 0.25667 0.11700 Mo3 0.80190 0.11970 0.25667 0.88300 Rb1 0.10320 0.36910 0.21070 1.00000 Rb2 0.20800 0.09700 0.49270 0.25000 Rb3 0.16350 0.13630 0.49370 0.75000 P1 0.07790 0.59760 0.62190 1.00000 P2 0.40210 0.40340 0.56990 1.00000 P3 0.53810 0.32480 0.20070 1.00000 O1 0.25000 0.11600 0.14960 1.00000 O2 0.19100 0.21700 -0.02060 1.00000 O3 0.23200 -0.05600 0.00050 1.00000 O4 0.42100 0.29100 0.11440 1.00000 O5 0.46200 -0.00600 0.12910 1.00000 O6 0.43700 0.13700 -0.02420 1.00000 O7 0.31200 0.25100 0.35430 1.00000 O8 0.51500 0.08100 0.42110 1.00000 O9 0.46400 0.28900 0.52700 1.00000 O10 0.51500 0.26100 0.28400 1.00000 O11 0.50900 0.47100 0.40250 1.00000 O12 0.74300 0.07800 0.34180 1.00000 O13 0.71100 -0.02600 0.16590 1.00000 O14 0.95800 -0.01500 0.29740 1.00000 O15 0.66500 0.26200 0.19210 1.00000 O16 0.92900 0.26800 0.32280 1.00000 O17 0.88100 0.17200 0.15060 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 W1 0.00890 0.00740 0.00440 0.00060 0.00250 -0.00070 Mo1 0.00890 0.00740 0.00440 0.00060 0.00250 -0.00070 W2 0.01400 0.00930 0.00490 -0.00210 0.00560 -0.00160 Mo2 0.01400 0.00930 0.00490 -0.00210 0.00560 -0.00160 W3 0.01130 0.00790 0.00480 -0.00010 0.00370 -0.00170 Mo3 0.01130 0.00790 0.00480 -0.00010 0.00370 -0.00170 Rb1 0.03400 0.02900 0.01700 -0.00300 0.00520 0.00080 P1 0.01300 0.00500 0.00500 0.00000 0.00300 -0.00100 P2 0.01600 0.01000 0.00400 0.00100 0.00600 0.00000 P3 0.01600 0.01200 0.00800 -0.00100 0.00500 0.00100