data_global _chemical_name_mineral 'Mannardite' loop_ _publ_author_name 'Shi N' 'Ma Z' 'Liu W' _journal_name_full 'Acta Petrologica et Mineralogica' _journal_volume 10 _journal_year 1991 _journal_page_first 233 _journal_page_last 245 _publ_section_title ; Crystal structure determination of ankangite with one dimensional incommensurate modulation ; _database_code_amcsd 0018319 _chemical_compound_source 'Shiti barite deposit, Ankang County, Shaanxi, China' _chemical_formula_sum 'Ba9 (Ti36.4 V19.6) O112' _cell_length_a 10.126 _cell_length_b 10.126 _cell_length_c 41.41 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 4246.011 _exptl_crystal_density_diffrn 4.512 _symmetry_space_group_name_H-M 'P 4/m' loop_ _space_group_symop_operation_xyz 'x,y,z' 'y,-x,-z' '-y,x,z' 'x,y,-z' '-x,-y,z' '-y,x,-z' 'y,-x,z' '-x,-y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_U_iso_or_equiv Ba1 0.00000 0.00000 0.00000 1.00000 0.00500 Ba3 0.00000 0.00000 0.14300 1.00000 0.06900 Ba23 0.00000 0.00000 0.27300 1.00000 0.09600 Ba27 0.00000 0.00000 0.41600 1.00000 0.05200 Ba8 0.00000 0.00000 0.50000 1.00000 0.05000 Ba31 0.50000 0.50000 0.04800 1.00000 0.12700 Ba10 0.50000 0.50000 0.10700 1.00000 0.09100 Ba35 0.50000 0.50000 0.19100 1.00000 0.07800 Ba38 0.50000 0.50000 0.30900 1.00000 0.05800 Ba15 0.50000 0.50000 0.46400 1.00000 0.13700 Ti1 0.34000 0.85400 0.00000 0.65000 0.02200 V1 0.34000 0.85400 0.00000 0.35000 0.02200 Ti2 0.33400 0.85300 0.06770 0.65000 0.01200 V2 0.33400 0.85300 0.06770 0.35000 0.01200 Ti3 0.33700 0.84500 0.13920 0.65000 0.00200 V3 0.33700 0.84500 0.13920 0.35000 0.00200 Ti4 0.32000 0.85600 0.21140 0.65000 0.01600 V4 0.32000 0.85600 0.21140 0.35000 0.01600 Ti5 0.33100 0.85000 0.28350 0.65000 0.02600 V5 0.33100 0.85000 0.28350 0.35000 0.02600 Ti6 0.34500 0.83600 0.35350 0.65000 0.00400 V6 0.34500 0.83600 0.35350 0.35000 0.00400 Ti7 0.33400 0.84400 0.42650 0.65000 0.20400 V7 0.33400 0.84400 0.42650 0.35000 0.20400 Ti8 0.33500 0.85300 0.50000 0.65000 0.00800 V8 0.33500 0.85300 0.50000 0.35000 0.00800 Ti9 0.16500 0.65300 0.03560 0.65000 0.01000 V9 0.16500 0.65300 0.03560 0.35000 0.01000 Ti10 0.16400 0.65000 0.10190 0.65000 0.05600 V10 0.16400 0.65000 0.10190 0.35000 0.05600 Ti11 0.16300 0.64900 0.17370 0.65000 0.01200 V11 0.16300 0.64900 0.17370 0.35000 0.01200 Ti12 0.16800 0.65200 0.24630 0.65000 0.00400 V12 0.16800 0.65200 0.24630 0.35000 0.00400 Ti13 0.16700 0.65800 0.31230 0.65000 0.35600 V13 0.16700 0.65800 0.31230 0.35000 0.35600 Ti14 0.16600 0.64700 0.38700 0.65000 0.01500 V14 0.16600 0.64700 0.38700 0.35000 0.01500 Ti15 0.16300 0.64900 0.46140 0.65000 0.01400 V15 0.16300 0.64900 0.46140 0.35000 0.01400 O1 0.33400 0.03000 0.00000 1.00000 0.02200 O2 0.33100 0.03800 0.07000 1.00000 0.01000 O3 0.33900 0.03200 0.13800 1.00000 0.07500 O4 0.33200 0.03800 0.21300 1.00000 0.07300 O5 0.33200 0.03800 0.28200 1.00000 0.09300 O6 0.36600 0.04000 0.35360 1.00000 0.01200 O7 0.33800 0.03500 0.42340 1.00000 0.07900 O8 0.33100 0.03900 0.50000 1.00000 0.05000 O9 0.34600 0.31400 0.00000 1.00000 0.07400 O10 0.34300 0.30100 0.07000 1.00000 0.00900 O11 0.34200 0.29800 0.13900 1.00000 0.11700 O12 0.34200 0.29800 0.21400 1.00000 0.04500 O13 0.34000 0.30400 0.28100 1.00000 0.16100 O14 0.35000 0.29600 0.35600 1.00000 0.01700 O15 0.34500 0.30000 0.42900 1.00000 0.03100 O16 0.34700 0.30000 0.50000 1.00000 0.06200 O17 0.16000 0.20100 0.03500 1.00000 0.01600 O18 0.16100 0.20400 0.10400 1.00000 0.03600 O19 0.16200 0.20300 0.17500 1.00000 0.08100 O20 0.15800 0.20100 0.24900 1.00000 0.05100 O21 0.15000 0.20100 0.31900 1.00000 0.29900 O22 0.15500 0.20100 0.38900 1.00000 0.05000 O23 0.15200 0.20200 0.46200 1.00000 0.00900 O24 0.16700 0.46800 0.03500 1.00000 0.00500 O25 0.16500 0.46100 0.10000 1.00000 0.01600 O26 0.16800 0.45600 0.17700 1.00000 0.00800 O27 0.16100 0.46500 0.24300 1.00000 0.16200 O28 0.17000 0.46700 0.31200 1.00000 0.29500 O29 0.16900 0.45700 0.38300 1.00000 0.00800 O30 0.17000 0.45900 0.45900 1.00000 0.15500