data_2002768 _chemical_name_systematic 'Potassium decacalcium heptavanadate' _chemical_formula_structural 'K Ca10 (V7 O28)' _chemical_formula_sum 'Ca10 K O28 V7' _publ_section_title ; K+ auf einer mit Ca2+ unterbesetzten Punktlage in Ca3 (V O4)2: Ein Beitrag ueber K Ca10 V7 O28 ; loop_ _publ_author_name 'Mueller-Buschbaum, Hk' 'Schrandt, O' _journal_name_full ; Zeitschrift fuer Naturforschung, Teil B. Anorganische Chemie, Organische Chemie (42,1987-) ; _journal_volume 51 _journal_year 1996 _journal_page_first 473 _journal_page_last 476 _cell_length_a 10.830(1) _cell_length_b 10.830(1) _cell_length_c 37.85999(100) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 3845.6 _cell_formula_units_Z 6 _symmetry_space_group_name_H-M 'R 3 c H' _symmetry_Int_Tables_number 161 _symmetry_cell_setting trigonal loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' '-y,x-y,z' 'y-x,-x,z' '-y,-x,1/2+z' 'x,x-y,1/2+z' 'y-x,y,1/2+z' '1/3+x,2/3+y,2/3+z' '2/3+x,1/3+y,1/3+z' '1/3-y,2/3+x-y,2/3+z' '2/3-y,1/3+x-y,1/3+z' '1/3-x+y,2/3-x,2/3+z' '2/3-x+y,1/3-x,1/3+z' '1/3-y,2/3-x,1/6+z' '2/3-y,1/3-x,5/6+z' '1/3+x,2/3+x-y,1/6+z' '2/3+x,1/3+x-y,5/6+z' '1/3-x+y,2/3+y,1/6+z' '2/3-x+y,1/3+y,5/6+z' loop_ _atom_type_symbol _atom_type_oxidation_number K1+ 1.000 V5+ 5.000 Ca2+ 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 K1 K1+ 6 a 0. 0. 0.297110(2) 1. 0 d V1 V5+ 18 b 0.132770(4) 0.319190(4) 0.115370(1) 1. 0 d V2 V5+ 18 b 0.489930(4) 0.470160(4) 0.179080(1) 1. 0 d V3 V5+ 6 a 0. 0. 0.212250(2) 1. 0 d Ca1 Ca2+ 6 a 0.3333 0.6667 0.146320(3) 1. 0 d Ca2 Ca2+ 18 b 0.197570(5) 0.393990(5) 0.216390(1) 1. 0 d Ca3 Ca2+ 18 b 0.265500(6) 0.148550(5) 0.156270(2) 1. 0 d Ca4 Ca2+ 18 b 0.056770(5) 0.549120(5) 0.080440(1) 1. 0 d O1 O2- 18 b 0.42619(2) 0.58289(2) 0.186710(7) 1. 0 d O2 O2- 18 b -0.45839(3) -0.36075(2) 0.261430(6) 1. 0 d O3 O2- 18 b 0.13726(2) 0.29156(2) 0.159760(5) 1. 0 d O4 O2- 18 b -0.01082(2) 0.14562(2) 0.224810(6) 1. 0 d O5 O2- 18 b 0.46577(3) 0.40918(3) 0.137050(6) 1. 0 d O6 O2- 18 b -0.26127(2) -0.30206(2) 0.105020(6) 1. 0 d O7 O2- 18 b 0.66537(2) 0.55135(2) 0.190690(6) 1. 0 d O8 O2- 18 b 0.23198(2) 0.49538(2) 0.104510(5) 1. 0 d O9 O2- 18 b 0.04280(2) 0.38851(2) 0.036130(5) 1. 0 d O10 O2- 6 a 0. 0. 0.167140(9) 1. 0 d loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_22 _atom_site_aniso_U_23 _atom_site_aniso_U_33 K1 0.00744(2) 0.00372(1) 0. 0.00744(2) 0. 0.00720(3) V1 0.01083(1) 0.00460(1) 0.00156(1) 0.00907(1) 0.00080(1) 0.00913(1) V2 0.00981(1) 0.00362(1) 0.00062(1) 0.00981(1) 0.00152(1) 0.01214(1) V3 0.00899(2) 0.00450(1) 0. 0.00899(2) 0. 0.01247(3) Ca1 0.00938(2) 0.00469(1) 0. 0.00938(2) 0. 0.00572(2) Ca2 0.01336(1) 0.00787(1) 0.00255(2) 0.01404(1) 0.00074(2) 0.01491(2) Ca3 0.01923(2) 0.01114(1) -0.00404(2) 0.01701(2) -0.00710(2) 0.01811(2) Ca4 0.01180(1) 0.00693(1) -0.00270(1) 0.01460(2) -0.00328(1) 0.01351(2) O1 0.01639(7) 0.00637(5) -0.00326(9) 0.01269(7) -0.00109(8) 0.04248(12) O2 0.03902(10) 0.00905(6) 0.00564(10) 0.01354(7) 0.01765(7) 0.02968(10) O3 0.01409(7) 0.00450(6) 0.00050(7) 0.02155(8) -0.00004(7) 0.01348(8) O4 0.01290(6) 0.00457(4) 0.00375(7) 0.00970(6) 0.00077(7) 0.03148(12) O5 0.02634(10) 0.00526(8) 0.00126(9) 0.03450(11) -0.00238(8) 0.01293(9) O6 0.02517(7) 0.02020(4) -0.00464(7) 0.02547(6) -0.00409(7) 0.01978(9) O7 0.01444(7) 0.00165(6) 0.00341(7) 0.02029(8) 0.00540(8) 0.02084(9) O8 0.01512(7) 0.00174(5) 0.00062(7) 0.00961(6) 0.00849(7) 0.02181(9) O9 0.01400(6) 0.00594(4) -0.00012(6) 0.01328(6) 0.00099(7) 0.01585(8) O10 0.02204(10) 0.01102(5) 0. 0.02204(10) 0. 0.01193(13) _refine_ls_R_factor_all 0.1837