data_global _chemical_name_mineral 'Cafetite' loop_ _publ_author_name 'Krivovichev S V' 'Yakovenchuk V N' 'Burns P C' 'Pakhomovsky Y A' 'Menshikov Y P' _journal_name_full 'American Mineralogist' _journal_volume 88 _journal_year 2003 _journal_page_first 424 _journal_page_last 429 _publ_section_title ; Cafetite, Ca[Ti2O5](H2O): Crystal structure and revision of chemical formula ; _database_code_amcsd 0002986 _chemical_compound_source 'alkaline rocks in the Afrikanda massif, Kola Peninsula, Russia' _chemical_formula_sum 'Ti2 Ca O6 H2' _cell_length_a 4.9436 _cell_length_b 12.109 _cell_length_c 15.911 _cell_angle_alpha 90 _cell_angle_beta 98.937 _cell_angle_gamma 90 _cell_volume 940.902 _exptl_crystal_density_diffrn 3.302 _symmetry_space_group_name_H-M 'P 1 21/n 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2-y,1/2+z' '1/2-x,1/2+y,1/2-z' '-x,-y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Ti1 0.82800 0.69732 0.45767 0.00810 Ti2 0.22590 0.51318 0.43865 0.00940 Ti3 0.97420 0.91031 0.57249 0.00780 Ti4 0.58200 0.11252 0.54933 0.00770 Ca1 0.51980 0.95070 0.74009 0.01490 Ca2 0.59060 0.30997 0.37755 0.00980 O1 0.95440 0.40300 0.45880 0.00870 O2 0.67070 0.81220 0.54780 0.00900 O3 0.88020 0.19260 0.51500 0.01170 O4 0.26910 0.00430 0.53420 0.00870 O5 0.54300 0.60090 0.48700 0.01070 O6 0.43510 0.21140 0.61740 0.01000 O7 0.78440 0.01990 0.63310 0.01010 O8 0.17210 0.84800 0.66160 0.01140 O9W 0.24500 0.22080 0.26450 0.01540 O10W 0.21480 0.10980 0.74100 0.01530 O11 0.32180 0.46610 0.34400 0.01440 O12 0.96730 0.62190 0.37630 0.01260 H1 0.06900 0.21100 0.28200 0.04300 H2 0.07900 0.08300 0.69600 0.04300 H3 0.16700 0.24600 0.20900 0.04300 H4 0.30200 0.16200 0.70900 0.04300 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 Ti1 0.00900 0.00660 0.00760 -0.00030 -0.00210 0.00000 Ti2 0.01020 0.00880 0.00830 -0.00010 -0.00160 0.00050 Ti3 0.00910 0.00740 0.00600 0.00020 -0.00180 0.00070 Ti4 0.00910 0.00690 0.00600 0.00010 -0.00180 -0.00040 Ca1 0.01710 0.01540 0.01070 -0.00220 -0.00260 -0.00110 Ca2 0.01030 0.00850 0.00970 0.00020 -0.00160 -0.00110 O1 0.00790 0.01030 0.00720 0.00100 -0.00110 -0.00100 O2 0.00710 0.00910 0.01000 -0.00130 -0.00150 -0.00190 O3 0.01390 0.00920 0.01260 -0.00160 0.00330 -0.00130 O4 0.01070 0.00880 0.00630 0.00010 0.00060 0.00100 O5 0.01020 0.01170 0.00890 -0.00070 -0.00250 -0.00060 O6 0.01160 0.01020 0.00680 0.00100 -0.00340 -0.00100 O7 0.00990 0.01200 0.00710 0.00070 -0.00330 -0.00070 O8 0.01560 0.01040 0.00700 0.00110 -0.00180 -0.00010 O9W 0.01500 0.02200 0.00730 0.00190 -0.00290 0.00140 O10W 0.01600 0.01790 0.01120 -0.00300 -0.00140 -0.00010 O11 0.01900 0.01290 0.01050 0.00760 0.00080 -0.00040 O12 0.01400 0.01390 0.00960 0.00480 -0.00080 0.00110