data_global _chemical_name_mineral 'Paraershovite' loop_ _publ_author_name 'Khomyakov A P' 'Camara F' 'Sokolova E' 'Abdu Y' 'Hawthorne F C' _journal_name_full 'The Canadian Mineralogist' _journal_volume 48 _journal_year 2010 _journal_page_first 279 _journal_page_last 290 _publ_section_title ; Paraershovite, Na3K3Fe3+2(Si4O10OH)2(OH)2(H2O)4, a new mineral species from the Khibina Alkaline massif, Kola Peninsula, Russia: Description and crystal structure ; _database_code_amcsd 0006330 _chemical_compound_source 'the Khibina Alkaline massif, Kola Peninsula, Russia' _chemical_formula_sum 'K2.92 Na2.44 (Fe1.74 Mn1.36 Ti.76 Mg.14) Si8 O28 H12' _cell_length_a 10.1978 _cell_length_b 12.0155 _cell_length_c 5.2263 _cell_angle_alpha 103.439 _cell_angle_beta 96.020 _cell_angle_gamma 91.683 _cell_volume 618.460 _exptl_crystal_density_diffrn 2.864 _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 K(1) 0.56870 0.13502 0.82030 0.96000 0.02850 K(2) 0.50000 0.50000 0.50000 1.00000 0.03390 Na(1) 0.97570 0.86110 0.46090 0.81000 0.03180 Na(2) 0.99010 0.74100 0.88550 0.41000 0.03100 Fe2+M 0.00552 0.42473 0.70056 0.87000 0.01180 Mn2+M 0.00552 0.42473 0.70056 0.68000 0.01180 TiM 0.00552 0.42473 0.70056 0.38000 0.01180 MgM 0.00552 0.42473 0.70056 0.07000 0.01180 Si(1) 0.73752 0.28343 0.42910 1.00000 0.01220 Si(2) 0.71648 0.67365 0.13600 1.00000 0.01330 Si(3) 0.73373 0.41941 0.99380 1.00000 0.01160 Si(4) 0.67806 0.81252 0.70100 1.00000 0.01720 O(1) 0.67350 0.35220 0.69540 1.00000 0.01590 O(2) 0.89520 0.29650 0.48220 1.00000 0.01660 O(3) 0.65250 0.72840 0.89820 1.00000 0.02410 O(4) 0.87350 0.68320 0.17470 1.00000 0.01760 O(5) 0.89190 0.43920 0.01760 1.00000 0.01340 O(6) 0.82330 0.87240 0.76390 1.00000 0.03340 O(7) 0.66020 0.53970 0.05580 1.00000 0.01930 O(8) 0.65030 0.73230 0.40040 1.00000 0.02280 O(9) 0.68320 0.34680 0.19410 1.00000 0.01790 O(10) 0.67730 0.15410 0.35230 1.00000 0.02020 O(11) 0.56530 0.90520 0.73030 1.00000 0.02380 O(12) 0.89330 0.54580 0.57330 1.00000 0.01710 O(13) 0.85810 0.99250 0.28310 1.00000 0.06600 O(14A) 0.88900 0.15600 0.90400 0.50000 0.05100 O(14B) 0.85600 0.11300 0.82200 0.50000 0.05100 H(1) 0.48100 0.87500 0.69200 1.00000 0.03566 H(2) 0.88200 0.60300 0.71400 1.00000 0.02569 H(3) 0.84700 0.95300 0.11100 1.00000 0.09960 H(4) 0.78900 0.03800 0.31000 1.00000 0.09960 H(5) 0.96900 0.17900 0.01000 0.50000 0.07653 H(6) 0.86000 0.07900 0.91000 0.50000 0.07653 H(7) 0.78600 0.13000 0.66400 0.50000 0.07653 H(8) 0.79900 0.13000 0.98000 0.50000 0.07653 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 K(1) 0.04370 0.02260 0.01810 -0.00250 0.00140 0.00410 K(2) 0.03550 0.04270 0.02790 0.02470 0.00820 0.01250 Na(1) 0.02400 0.02300 0.04500 -0.00010 -0.00270 0.00430 Na(2) 0.02700 0.03500 0.03400 0.00900 0.01600 0.01100 Fe2+M 0.00850 0.01400 0.01190 0.00190 0.00010 0.00120 Mn2+M 0.00850 0.01400 0.01190 0.00190 0.00010 0.00120 TiM 0.00850 0.01400 0.01190 0.00190 0.00010 0.00120 MgM 0.00850 0.01400 0.01190 0.00190 0.00010 0.00120 Si(1) 0.01030 0.01440 0.01180 0.00140 0.00210 0.00240 Si(2) 0.00990 0.01520 0.01480 0.00320 0.00170 0.00330 Si(3) 0.00880 0.01370 0.01170 0.00140 0.00170 0.00160 Si(4) 0.01910 0.01670 0.01570 0.00350 0.00340 0.00270 O(1) 0.00900 0.02300 0.01500 0.00220 0.00240 0.00400 O(2) 0.01100 0.02100 0.01600 0.00200 0.00140 0.00160 O(3) 0.01800 0.03400 0.02300 0.00500 0.00100 0.01300 O(4) 0.01000 0.02100 0.02200 0.00180 0.00080 0.00600 O(5) 0.00900 0.02100 0.01000 -0.00050 0.00110 0.00210 O(6) 0.01900 0.03700 0.03900 -0.00300 0.00300 -0.00100 O(7) 0.01100 0.01700 0.02900 0.00330 0.00240 0.00300 O(8) 0.01800 0.02900 0.01800 0.00400 0.00400 -0.00100 O(9) 0.01200 0.02700 0.01400 0.00150 0.00060 0.00600 O(10) 0.01700 0.01900 0.02300 -0.00100 0.00300 0.00200 O(11) 0.02000 0.01900 0.03100 0.00300 0.00200 0.00200 O(12) 0.01500 0.01900 0.01700 0.00530 0.00330 0.00200 O(13) 0.05700 0.04000 0.08300 0.02000 -0.02600 -0.01200 O(14A) 0.04000 0.05800 0.05900 0.00500 0.01200 0.01800 O(14B) 0.04000 0.05800 0.05900 0.00500 0.01200 0.01800