data_global _amcsd_formula_title 'Nb2 O8 P Rb' loop_ _publ_author_name 'Leclaire A' 'Borel M' 'Grandin A' 'Raveau B' _journal_name_full 'Journal of Solid State Chemistry' _journal_volume 110 _journal_year 1994 _journal_page_first 256 _journal_page_last 263 _publ_section_title ; The phosphoniobate RbNb2PO8: An ordered sbstitution of PO4 tetrahedra for NbO6 octahedra in the HTB structure _cod_database_code 1001622 ; _database_code_amcsd 0013808 _chemical_formula_sum 'Nb2 Rb P O8' _cell_length_a 13.815 _cell_length_b 15.884 _cell_length_c 12.675 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 2781.370 _exptl_crystal_density_diffrn 4.110 _symmetry_space_group_name_H-M 'P n m a' loop_ _space_group_symop_operation_xyz 'x,y,z' 'x,1/2-y,z' '-x,1/2+y,-z' '1/2-x,1/2+y,1/2+z' '1/2+x,1/2-y,1/2-z' '1/2+x,y,1/2-z' '1/2-x,-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 Nb1 0.01860 0.38930 0.02080 0.50000 Nb2 0.01860 0.35930 0.02230 0.50000 Nb3 -0.00860 0.35810 0.49660 0.50000 Nb4 -0.00570 0.38720 0.50180 0.50000 Nb5 0.10732 0.63122 0.22994 1.00000 Nb6 0.26008 0.36910 0.47253 1.00000 Rb1 0.35990 0.75000 0.24300 1.00000 Rb2 0.25720 0.25000 0.15520 1.00000 Rb3 0.35470 0.50010 0.21900 1.00000 P1 0.09980 0.40810 0.26960 1.00000 P2 0.24250 0.59050 0.44600 1.00000 O1 0.00000 0.50000 0.00000 1.00000 O2 -0.10800 0.37560 0.07940 1.00000 O3 0.02200 0.25000 0.01500 1.00000 O4 0.07900 0.36260 0.16350 1.00000 O5 0.16360 0.37080 -0.01680 1.00000 O6 -0.00730 0.36940 -0.13280 1.00000 O7 0.12480 0.36230 0.51900 1.00000 O8 0.01220 0.38790 0.34200 1.00000 O9 -0.02720 0.36200 0.65070 1.00000 O10 0.00000 0.50000 0.50000 1.00000 O11 -0.15910 0.38260 0.48050 1.00000 O12 -0.02700 0.25000 0.47300 1.00000 O13 0.13010 0.75000 0.22400 1.00000 O14 0.10500 0.50240 0.24750 1.00000 O15 0.22650 0.62100 0.33300 1.00000 O16 0.20560 0.61670 0.11330 1.00000 O17 0.25040 0.49490 0.44800 1.00000 O18 0.19410 0.37310 0.31600 1.00000 O19 0.26300 0.25000 0.46100 1.00000