data_2002857 _chemical_name_systematic 'Strontium niobium oxide (6/34/91)' _chemical_formula_structural 'Sr6 Nb34 O91' _chemical_formula_sum 'Nb34 O91 Sr6' _publ_section_title ; Zur Kenntnis eines Strontiumoxoniobats mit bronzeaehnlicher Struktur: Sr6 Nb34 O91 ; loop_ _publ_author_name 'Schueckel, K' 'Mueller-Buschbaum, Hk' _journal_name_full 'Revue de Chimie Minerale' _journal_volume 23 _journal_year 1986 _journal_page_first 154 _journal_page_last 161 _cell_length_a 37.088(12) _cell_length_b 37.088(12) _cell_length_c 3.9500(8) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 5433.3 _cell_formula_units_Z 3 _symmetry_space_group_name_H-M 'P 4 b m' _symmetry_Int_Tables_number 100 _symmetry_cell_setting tetragonal loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' '-x,-y,z' '1/2+x,1/2-y,z' '1/2-x,1/2+y,z' '-y,x,z' 'y,-x,z' '1/2+y,1/2+x,z' '1/2-y,1/2-x,z' loop_ _atom_type_symbol _atom_type_oxidation_number Nb5+ 5.000 Sr2+ 2.000 O2- -2.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_Wyckoff_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_attached_hydrogens _atom_site_calc_flag Nb1 Nb5+ 2 b 0.5 0. 0.583 1. 0 d Nb2 Nb5+ 8 d 0.5673(4) 0.4770(4) 0.401(5) 1. 0 d Nb3 Nb5+ 8 d 0.1412(4) 0.0991(4) 0.400(5) 1. 0 d Nb4 Nb5+ 8 d 0.0953(3) 0.1931(4) 0.463(5) 1. 0 d Nb5 Nb5+ 8 d 0.1882(4) 0.2371(4) 0.501(6) 1. 0 d Nb6 Nb5+ 8 d 0.2328(3) 0.1426(3) 0.482(5) 1. 0 d Nb7 Nb5+ 8 d 0.9956(3) 0.1702(3) 0.461(5) 1. 0 d Nb8 Nb5+ 8 d 0.0693(3) 0.3611(3) 0.507(5) 1. 0 d Nb9 Nb5+ 8 d 0.4015(3) 0.0233(4) 0.501(5) 1. 0 d Nb10 Nb5+ 8 d 0.0202(3) 0.2663(3) 0.431(5) 1. 0 d Nb11 Nb5+ 8 d 0.3067(2) 0.0731(2) 0.547(3) 1. 0 d Nb12 Nb5+ 8 d 0.1094(3) 0.2780(3) 0.583(3) 1. 0 d Nb13 Nb5+ 4 c 0.3246(2) 0.1754(2) 0.378(5) 1. 0 d Nb14 Nb5+ 4 c 0.1667(3) 0.3333(3) 0.558(6) 1. 0 d Nb15 Nb5+ 4 c 0.3894(2) 0.1106(2) 0.498(5) 1. 0 d Sr1 Sr2+ 2 a 0. 0. 0.96(1) 1. 0 d Sr2 Sr2+ 8 d 0.2191(3) 0.0664 0.960(6) 1. 0 d Sr3 Sr2+ 4 c 0.2724(3) 0.2276(3) 0.969(10) 1. 0 d Sr4 Sr2+ 4 c 0.0559(3) 0.4441(3) 0.974(7) 1. 0 d O1 O2- 2 b 0.5 0. 0.06(5) 0.9681 0 d O2 O2- 8 d 0.073(2) 0.025(2) 0.93(2) 0.9681 0 d O3 O2- 8 d 0.137(2) 0.107(2) 0.92(4) 0.9681 0 d O4 O2- 8 d 0.094(2) 0.199(2) 0.01(3) 0.9681 0 d O5 O2- 8 d 0.244(2) 0.807(2) 0.99(3) 0.9681 0 d O6 O2- 8 d 0.233(2) 0.133(2) 0.96(2) 0.9681 0 d O7 O2- 8 d 0.179(1) 0.004(2) 0.01(3) 0.9681 0 d O8 O2- 8 d 0.077(2) 0.353(2) 0.98(3) 0.9681 0 d O9 O2- 8 d 0.397(2) 0.024(2) 0.02(3) 0.9681 0 d O10 O2- 8 d 0.266(2) 0.985(2) 0.96(3) 0.9681 0 d O11 O2- 8 d 0.312(2) 0.072(2) 0.97(3) 0.9681 0 d O12 O2- 8 d 0.115(2) 0.270(2) 0.05(3) 0.9681 0 d O13 O2- 4 c 0.324(2) 0.176(2) 0.92(4) 0.9681 0 d O14 O2- 4 c 0.170(2) 0.330(2) 0.01(4) 0.9681 0 d O15 O2- 4 c 0.390(2) 0.110(2) 0.98(3) 0.9681 0 d O16 O2- 8 d 0.051(2) 0.307(2) 0.40(2) 0.9681 0 d O17 O2- 8 d 0.621(2) 0.024(2) 0.55(3) 0.9681 0 d O18 O2- 8 d 0.551(3) 0.003(3) 0.49(3) 0.9681 0 d O19 O2- 8 d 0.055(2) 0.164(2) 0.56(3) 0.9681 0 d O20 O2- 8 d 0.382(2) 0.175(2) 0.47(3) 0.9681 0 d O21 O2- 8 d 0.121(2) 0.151(2) 0.42(2) 0.9681 0 d O22 O2- 8 d 0.141(2) 0.222(2) 0.55(3) 0.9681 0 d O23 O2- 8 d 0.005(2) 0.122(2) 0.46(3) 0.9681 0 d O24 O2- 8 d 0.161(3) 0.725(2) 0.53(3) 0.9681 0 d O25 O2- 8 d 0.224(2) 0.008(2) 0.50(4) 0.9681 0 d O26 O2- 8 d 0.380(2) 0.833(2) 0.47(3) 0.9681 0 d O27 O2- 8 d 0.163(4) 0.054(4) 0.43(3) 0.9681 0 d O28 O2- 8 d 0.410(2) 0.241(2) 0.43(2) 0.9681 0 d O29 O2- 8 d 0.571(2) 0.260(2) 0.45(3) 0.9681 0 d O30 O2- 8 d 0.093(2) 0.079(2) 0.42(4) 0.9681 0 d O31 O2- 8 d 0.186(2) 0.123(1) 0.49(4) 0.9681 0 d O32 O2- 8 d 0.218(2) 0.192(2) 0.41(3) 0.9681 0 d O33 O2- 8 d 0.302(2) 0.029(2) 0.48(2) 0.9681 0 d O34 O2- 8 d 0.283(2) 0.835(2) 0.49(2) 0.9681 0 d O35 O2- 8 d 0.028(2) 0.054(2) 0.41(3) 0.9681 0 d O36 O2- 8 d 0.362(2) 0.061(2) 0.47(3) 0.9681 0 d O37 O2- 4 c 0.236(2) 0.264(2) 0.51(3) 0.9681 0 d O38 O2- 4 c 0.091(5) 0.409(5) 0.49(4) 0.9681 0 d O39 O2- 4 c 0.426(2) 0.074(2) 0.46(3) 0.9681 0 d _refine_ls_R_factor_all 0.133