data_global _chemical_name_mineral 'Shcherbakovite' loop_ _publ_author_name 'Uvarova Y A' 'Sokolova E V' 'Hawthorne F C' 'Liferovich R P' 'Mitchell R H' _journal_name_full 'The Canadian Mineralogist' _journal_volume 41 _journal_year 2003 _journal_page_first 1193 _journal_page_last 1201 _publ_section_title ; The crystal chemistry of shcherbakovite from the Khibina Massif, Kola Peninsula, Russia ; _database_code_amcsd 0005885 _chemical_compound_source 'Khibina Massif, Kola Peninsula, Russia' _chemical_formula_sum 'K1.66 Ba.23 Na1.07 Ca.02 Ti1.4 Nb.48 Fe.08 Zr.04 Si4 O14 H.48' _cell_length_a 8.1538 _cell_length_b 10.5569 _cell_length_c 13.9882 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1204.088 _exptl_crystal_density_diffrn 3.191 _symmetry_space_group_name_H-M 'I m m a' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,1/2+z' 'x,1/2-y,z' '1/2+x,-y,1/2+z' '-x,1/2+y,-z' '1/2-x,+y,1/2-z' '-x,y,z' '1/2-x,1/2+y,1/2+z' 'x,-y,-z' '1/2+x,1/2-y,1/2-z' 'x,1/2+y,-z' '1/2+x,+y,1/2-z' '-x,1/2-y,z' '1/2-x,-y,1/2+z' '-x,-y,-z' '1/2-x,1/2-y,1/2-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 KA1 0.00000 0.25000 0.74564 0.66000 0.01890 BaA1 0.00000 0.25000 0.74564 0.23000 0.01890 NaA1 0.00000 0.25000 0.74564 0.07000 0.01890 CaA1 0.00000 0.25000 0.74564 0.02000 0.01890 KA2 0.00000 0.75000 0.68880 1.00000 0.02270 NaA3 0.00000 0.50000 0.50000 1.00000 0.02960 TiM1 0.27800 0.75000 0.47210 0.34000 0.01000 NbM1 0.27800 0.75000 0.47210 0.16000 0.01000 TiM2 0.22000 0.75000 0.46920 0.36000 0.01520 NbM2 0.22000 0.75000 0.46920 0.08000 0.01520 FeM2 0.22000 0.75000 0.46920 0.04000 0.01520 ZrM2 0.22000 0.75000 0.46920 0.02000 0.01520 SiT -0.30493 0.97562 0.64432 1.00000 0.01060 O1 -0.22130 0.88260 0.56850 1.00000 0.01610 O2 -0.25110 0.12040 0.63170 1.00000 0.02000 O3 -0.25000 0.92534 0.75000 1.00000 0.02880 O4 -0.50000 0.96220 0.64390 1.00000 0.05250 O5 0.00000 0.75000 0.46000 1.00000 0.01890 O6 0.50000 0.75000 0.47850 0.52000 0.02290 O-H6 0.50000 0.75000 0.47850 0.48000 0.02290 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 KA1 0.02180 0.01680 0.01800 0.00000 0.00000 0.00000 BaA1 0.02180 0.01680 0.01800 0.00000 0.00000 0.00000 NaA1 0.02180 0.01680 0.01800 0.00000 0.00000 0.00000 CaA1 0.02180 0.01680 0.01800 0.00000 0.00000 0.00000 KA2 0.01950 0.01840 0.03030 0.00000 0.00000 0.00000 NaA3 0.01790 0.03600 0.03500 0.00000 0.00000 -0.02200 TiM1 0.01550 0.00720 0.00740 0.00000 0.00050 0.00000 NbM1 0.01550 0.00720 0.00740 0.00000 0.00050 0.00000 TiM2 0.02880 0.00890 0.00800 0.00000 0.00080 0.00000 NbM2 0.02880 0.00890 0.00800 0.00000 0.00080 0.00000 FeM2 0.02880 0.00890 0.00800 0.00000 0.00080 0.00000 ZrM2 0.02880 0.00890 0.00800 0.00000 0.00080 0.00000 SiT 0.01250 0.00940 0.00990 -0.00002 0.00030 -0.00030 O1 0.02450 0.01180 0.01180 0.00120 0.00240 -0.00270 O2 0.03670 0.01040 0.01280 -0.00320 0.00110 0.00050 O3 0.06350 0.01270 0.01020 0.00000 -0.00510 0.00000 O4 0.01140 0.04680 0.09930 0.00000 0.00000 -0.01610 O5 0.02350 0.01760 0.01570 0.00000 0.00000 0.00000 O6 0.02270 0.01880 0.02730 0.00000 0.00000 0.00000 O-H6 0.02270 0.01880 0.02730 0.00000 0.00000 0.00000