data_global _amcsd_formula_title 'Nb7 O18.25 Tl0.96' loop_ _publ_author_name 'Bhide V' 'Gasperin M' _journal_name_full 'Acta Crystallographica, Section B' _journal_volume 35 _journal_year 1979 _journal_page_first 1318 _journal_page_last 1321 _publ_section_title ; A new GTB-type thallium niobate _cod_database_code 1001037 ; _database_code_amcsd 0009669 _chemical_formula_sum 'Nb28 O73 Tl3.84' _cell_length_a 27.50 _cell_length_b 27.50 _cell_length_c 3.94 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 2979.625 _exptl_crystal_density_diffrn 5.076 _symmetry_space_group_name_H-M 'P 4/m b m' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2-y,1/2-x,z' '1/2+y,1/2+x,-z' 'y,-x,-z' '-y,x,z' '1/2+x,1/2-y,z' '1/2-x,1/2+y,-z' 'x,y,-z' '-x,-y,z' '1/2+y,1/2+x,z' '1/2-y,1/2-x,-z' '-y,x,-z' 'y,-x,z' '1/2-x,1/2+y,z' '1/2+x,1/2-y,-z' '-x,-y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Nb1 0.50000 0.00000 0.00000 1.00000 Nb2 0.19860 0.69860 0.00000 1.00000 Nb3 0.23280 0.93790 0.00000 1.00000 Nb4 0.36780 0.96420 0.00000 1.00000 Nb5 0.06640 0.72120 0.00000 1.00000 Nb6 0.15830 0.82600 0.00000 1.00000 Nb7 0.03820 0.83900 0.00000 1.00000 Nb8 0.08640 0.94840 0.00000 1.00000 Nb9 0.00000 0.00000 0.00000 0.60000 Nb10 0.38400 0.88420 0.50000 0.20000 O1 0.00000 0.50000 0.50000 1.00000 O2 0.19760 0.69760 0.50000 1.00000 O3 0.22800 0.93770 0.50000 1.00000 O4 0.36530 0.96010 0.50000 1.00000 O5 0.06520 0.72150 0.50000 1.00000 O6 0.15750 0.82730 0.50000 1.00000 O7 0.03810 0.83970 0.50000 1.00000 O8 0.07910 0.95000 0.50000 1.00000 O9 0.39920 0.89920 0.00000 1.00000 O10 0.20820 0.87180 0.00000 1.00000 O11 0.29970 0.93020 0.00000 1.00000 O12 0.19540 0.76840 0.00000 1.00000 O13 0.10440 0.87800 0.00000 1.00000 O14 0.02080 0.91440 0.00000 1.00000 O15 0.15620 0.96210 0.00000 1.00000 O16 0.09440 0.79040 0.00000 1.00000 O17 0.01070 0.76840 0.00000 1.00000 O18 0.12710 0.69320 0.00000 1.00000 O19 0.02770 0.66520 0.00000 1.00000 O20 0.42830 0.99960 0.00000 1.00000 Tl1 0.10840 0.60840 0.50000 0.28000 Tl2 0.07760 0.59250 0.50000 0.36000 Tl3 0.34260 0.85560 0.50000 0.24000 Tl4 0.32680 0.86320 0.50000 0.06000 Tl5 0.26080 0.80300 0.50000 0.02000 Tl6 0.26970 0.78220 0.50000 0.14000