data_global _chemical_name_mineral 'Punkaruaivite' loop_ _publ_author_name 'Yakovenchuk V N' 'Ivanyuk G Y' 'Pakhomovsky Y A' 'Selivanova E A' 'Men'shikov Y P' 'Korchak J A' 'Krivovichev S V' 'Spiridonova D V' 'Zalkind O A' _journal_name_full 'The Canadian Mineralogist' _journal_volume 48 _journal_year 2010 _journal_page_first 41 _journal_page_last 50 _publ_section_title ; Punkaruaivite, LiTi2[Si4O11(OH)]2*H2O, a new mineral species from hydrothermal assemblages, Khibiny and Lovozero alkaline massifs, Kola Peninsula, Russia ; _database_code_amcsd 0006314 _chemical_compound_source 'Khibiny and Lovozero alkaline massifs, Kola Peninsula, Russia' _chemical_formula_sum 'Li Ti2 Si4 O15 H6' _cell_length_a 26.688 _cell_length_b 8.7568 _cell_length_c 5.2188 _cell_angle_alpha 90 _cell_angle_beta 91.189 _cell_angle_gamma 90 _cell_volume 1219.379 _exptl_crystal_density_diffrn 2.512 _symmetry_space_group_name_H-M 'C 1 2/c 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,z' 'x,-y,1/2+z' '1/2+x,1/2-y,1/2+z' '-x,y,1/2-z' '1/2-x,1/2+y,1/2-z' '-x,-y,-z' '1/2-x,1/2-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 Li 0.00000 0.51800 0.25000 1.00000 0.09000 Ti 0.16618 0.10480 0.89200 1.00000 0.01470 Si1 0.08868 0.60080 0.51310 1.00000 0.04920 Si2 0.26853 0.08447 0.22830 1.00000 0.01100 O1 0.20759 0.06900 0.21600 1.00000 0.01240 O-H2 0.12949 0.06140 0.58110 1.00000 0.01800 O3 0.28699 0.25940 0.22160 1.00000 0.01660 O4 0.29072 -0.00610 -0.01410 1.00000 0.01470 O5 0.12140 0.74930 0.50870 1.00000 0.02890 O6 0.03140 0.63390 0.50700 0.50000 0.11200 Wat6 0.03140 0.63390 0.50700 0.50000 0.11200 O7 0.10120 0.50480 0.76700 1.00000 0.10100 Wat8 0.03230 0.10900 0.52000 0.50000 0.14100 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 Li 0.01580 0.01530 0.01310 0.00050 0.00020 0.00350 Si1 0.04670 0.04240 0.05800 -0.00870 0.00120 0.00250 Si2 0.01470 0.01070 0.00770 -0.00090 9.00000 0.00020 O1 0.01500 0.01300 99.00000 -0.00030 0.00110 0.00120 O-H2 0.01800 0.02000 0.01600 0.00240 -0.00130 -0.00470 O3 0.02300 0.01400 0.01300 -0.00270 -0.00060 0.00130 O4 0.01600 0.01900 0.00930 0.00100 0.00120 -0.00360 O5 0.03000 0.02500 0.03200 -0.00600 0.00700 0.00600 O6 0.04800 0.09200 0.19600 -0.00900 0.01800 -0.00200 Wat6 0.04800 0.09200 0.19600 -0.00900 0.01800 -0.00200 O7 0.11200 0.08900 0.10400 0.00500 0.01500 0.04900