data_global _chemical_name_mineral 'Nechelyustovite' loop_ _publ_author_name 'Camara F' 'Sokolova E' _journal_name_full 'Mineralogical Magazine' _journal_volume 73 _journal_year 2009 _journal_page_first 753 _journal_page_last 775 _publ_section_title ; From structure topology to chemical composition. X. Titanium silicates: the crystal structure and crystal chemistry of nechelyustovite, a group III Ti-disilicate mineral Khibina alkaline massif, Kola peninsula, Russia ; _database_code_amcsd 0014594 _chemical_compound_source 'hydrothermally altered pegmatite, Kirovskii mine, Mt Kukisvumchorr,' _chemical_formula_sum 'Ti4.14 Mn1.44 Na4.2 Ca.4 Nb1.43 Al.04 Fe.06 Si8 Ba1.28 Sr.5 K.3 O42 H16' _cell_length_a 5.447 _cell_length_b 7.157 _cell_length_c 47.259 _cell_angle_alpha 97.759 _cell_angle_beta 92.136 _cell_angle_gamma 89.978 _cell_volume 1824.198 _exptl_crystal_density_diffrn 3.043 _symmetry_space_group_name_H-M 'P -1' loop_ _space_group_symop_operation_xyz 'x,y,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 TiMO(1) 0.80800 0.88800 0.33360 0.67000 0.02200 MnMO(1) 0.80800 0.88800 0.33360 0.33000 0.02200 TiMO(2) 0.91500 0.25300 0.12660 1.00000 0.02500 NaMO(3) 0.80300 0.39200 0.33990 0.70000 0.00500 NaMO(4) 0.93200 0.75700 0.12400 0.70000 0.00700 NaMO(5) 0.30000 0.13000 0.33590 0.46000 0.01200 MnMO(5) 0.30000 0.13000 0.33590 0.37000 0.01200 CaMO(5) 0.30000 0.13000 0.33590 0.10000 0.01200 NaMO(6) 0.30400 0.64500 0.33600 0.50000 0.01000 MnMO(6) 0.30400 0.64500 0.33600 0.28000 0.01000 CaMO(6) 0.30400 0.64500 0.33600 0.22000 0.01000 NaMO(7) 0.42700 0.00500 0.12460 0.65000 0.02100 MnMO(7) 0.42700 0.00500 0.12460 0.20000 0.02100 CaMO(7) 0.42700 0.00500 0.12460 0.08000 0.02100 NaMO(8) 0.43000 0.49600 0.12430 0.69000 0.02000 MnMO(8) 0.43000 0.49600 0.12430 0.26000 0.02000 NbMH(1) 0.27000 0.71360 0.06000 0.66000 0.02200 TiMH(1) 0.27000 0.71360 0.06000 0.34000 0.02200 NbMH(2) 0.46800 0.43560 0.40070 0.57000 0.02500 TiMH(2) 0.46800 0.43560 0.40070 0.43000 0.02500 TiMH(3) 0.12600 0.34300 0.27150 0.96000 0.02400 AlMH(3) 0.12600 0.34300 0.27150 0.04000 0.02400 TiMH(4) 0.59700 0.79000 0.18680 0.74000 0.01900 NbMH(4) 0.59700 0.79000 0.18680 0.20000 0.01900 Fe3+MH(4) 0.59700 0.79000 0.18680 0.06000 0.01900 Si(1) 0.62900 0.63500 0.27570 1.00000 0.00700 Si(2) 0.63100 0.08300 0.27660 1.00000 0.01300 Si(3) 0.96700 0.14200 0.39300 1.00000 0.01100 Si(4) 0.96500 0.71200 0.39350 1.00000 0.01800 Si(5) 0.08900 0.50700 0.18380 1.00000 0.00200 Si(6) 0.09800 0.08400 0.18390 1.00000 ? Si(7) 0.76600 0.42280 0.06730 1.00000 0.01400 Si(8) 0.77500 0.00800 0.06727 1.00000 0.02100 BaAP(1) 0.11720 0.82670 0.24360 0.59000 0.01100 SrAP(1) 0.11720 0.82670 0.24360 0.23000 0.01100 KAP(1) 0.11720 0.82670 0.24360 0.14000 0.01100 BaAP(2) 0.61150 0.30690 0.21490 0.53000 0.00500 SrAP(2) 0.61150 0.30690 0.21490 0.21000 0.00500 KAP(2) 0.61150 0.30690 0.21490 0.12000 0.00500 BaAP(3) 0.47700 0.95400 0.43180 0.16000 0.01200 SrAP(3) 0.47700 0.95400 0.43180 0.06000 0.01200 KAP(3) 0.47700 0.95400 0.43180 0.04000 0.01200 NaAP(4) 0.27300 0.21800 0.05050 0.50000 0.01300 O(1) 0.62800 0.65600 0.30930 1.00000 ? O(2) 0.38300 0.52100 0.26290 1.00000 ? O(3) 0.87500 0.53700 0.26560 1.00000 0.00100 O(4) 0.59300 0.84900 0.26460 1.00000 0.00900 O(5) 0.38100 0.15100 0.26200 1.00000 0.01700 O(6) 0.61100 0.08500 0.31060 1.00000 0.00100 O(7) 0.88200 0.13900 0.26250 1.00000 0.03000 O(8) 0.71600 0.22900 0.40380 1.00000 0.02700 O(9) 0.23922 0.19603 0.40394 1.00000 0.02300 O(10) 0.97000 0.10600 0.35840 1.00000 0.00500 O(11) 0.99300 0.94300 0.40540 1.00000 0.04000 O(12) 0.73700 0.61900 0.40620 1.00000 0.05000 O(13) 0.22800 0.63200 0.40520 1.00000 0.00600 O(14) 0.97200 0.70000 0.35780 1.00000 0.01900 O(15) 0.07000 0.46300 0.14940 1.00000 0.01900 O(16) 0.87200 0.62300 0.19950 1.00000 ? O(18) 0.08000 0.30400 0.19870 1.00000 ? O(17) 0.35200 0.59200 0.19690 1.00000 0.02500 O(19) 0.34100 -0.01800 0.19730 1.00000 ? O(20) 0.85800 -0.01400 0.19560 1.00000 ? O(21) 0.07300 0.06800 0.15020 1.00000 ? O(22) 0.01300 0.50900 0.05440 1.00000 0.00700 O(23) 0.51700 0.51600 0.05640 1.00000 0.07000 O(24) 0.80200 0.45100 0.10120 1.00000 0.01700 O(25) 0.78500 0.20770 0.05250 1.00000 0.00600 O(26) 0.80600 0.02900 0.10082 1.00000 0.03000 O(27) -0.01000 0.89200 0.05050 1.00000 0.03200 O(28) 0.52200 0.88300 0.05510 1.00000 0.01200 OXOM(1) 0.28600 0.72600 0.09700 1.00000 0.01200 OXOM(2) 0.46400 0.39500 0.36330 1.00000 0.03000 OXOM(3) 0.14800 0.36300 0.30690 1.00000 0.00300 OXOM(4) 0.58300 0.76300 0.15020 1.00000 0.01800 O-HXOA(1) 0.51900 0.90800 0.35890 1.00000 0.02900 O-HXOA(2) 0.08300 0.87400 0.30910 1.00000 0.00200 O-HXOA(3) 0.63800 0.26300 0.14780 1.00000 0.04000 O-HXOA(4) 0.22700 0.24200 0.10370 1.00000 0.01200 WatXPM(1) 0.74400 0.31300 -0.01010 1.00000 0.04000 WatXPM(2) 0.48800 0.47200 0.45070 1.00000 0.03000 WatXPA(1) 0.26200 0.26300 0.00420 1.00000 0.04300 WatXPA(2) 0.24177 0.17071 0.47177 0.25000 0.03000 WatXPA(3) 0.69676 0.75637 0.47072 0.25000 0.06000 Wat(1) -0.00800 0.52400 0.45440 1.00000 0.05500 Wat(2) 0.89600 0.32800 0.49760 1.00000 0.09400 Wat(3) 0.17247 0.00281 0.49839 0.50000 0.01000 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 TiMO(1) 0.02000 0.00600 0.04100 0.00100 -0.01300 0.00300 MnMO(1) 0.02000 0.00600 0.04100 0.00100 -0.01300 0.00300 TiMO(2) 0.02700 0.02200 0.02300 -0.00200 -0.01200 0.00200 NaMO(7) 0.01500 0.02100 0.02900 0.00800 0.01400 0.00900 MnMO(7) 0.01500 0.02100 0.02900 0.00800 0.01400 0.00900 CaMO(7) 0.01500 0.02100 0.02900 0.00800 0.01400 0.00900 NaMO(8) 0.00500 0.01400 0.04000 0.00300 0.00900 -0.00300 MnMO(8) 0.00500 0.01400 0.04000 0.00300 0.00900 -0.00300 NbMH(1) 0.01400 0.01600 0.03600 -0.00300 0.00200 0.00400 TiMH(1) 0.01400 0.01600 0.03600 -0.00300 0.00200 0.00400 NbMH(2) 0.01700 0.02200 0.03700 -0.00100 0.00600 0.00800 TiMH(2) 0.01700 0.02200 0.03700 -0.00100 0.00600 0.00800 TiMH(3) 0.01100 0.02900 0.03300 0.00000 -0.00500 0.00200 AlMH(3) 0.01100 0.02900 0.03300 0.00000 -0.00500 0.00200 TiMH(4) 0.00900 0.01500 0.03400 0.00000 0.00200 0.00700 NbMH(4) 0.00900 0.01500 0.03400 0.00000 0.00200 0.00700 Fe3+MH(4) 0.00900 0.01500 0.03400 0.00000 0.00200 0.00700 BaAP(1) 0.00500 0.00500 0.02300 -0.00100 0.00000 0.00000 SrAP(1) 0.00500 0.00500 0.02300 -0.00100 0.00000 0.00000 KAP(1) 0.00500 0.00500 0.02300 -0.00100 0.00000 0.00000 BaAP(2) 0.00200 0.00500 0.00800 0.00100 0.00200 0.00300 SrAP(2) 0.00200 0.00500 0.00800 0.00100 0.00200 0.00300 KAP(2) 0.00200 0.00500 0.00800 0.00100 0.00200 0.00300