data_global _chemical_name_mineral 'Thomsenolite' loop_ _publ_author_name 'Adhikesavalu D' 'Cameron T S' 'Knop O' _journal_name_full 'Canadian Journal of Chemistry' _journal_volume 63 _journal_year 1985 _journal_page_first 3322 _journal_page_last 3327 _publ_section_title ; Thomsenolite, NaCaAlF6*H2O: hydrogen bonding and comparison with pachnolite ; _database_code_amcsd 0012167 _chemical_formula_sum 'Na Ca Al F6 O H2' _cell_length_a 5.563 _cell_length_b 5.541 _cell_length_c 16.1150 _cell_angle_alpha 90 _cell_angle_beta 96.35 _cell_angle_gamma 90 _cell_volume 493.691 _exptl_crystal_density_diffrn 2.988 _symmetry_space_group_name_H-M 'P 1 21/c 1' loop_ _space_group_symop_operation_xyz 'x,y,z' 'x,1/2-y,1/2+z' '-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 Na1 0.25450 0.14540 0.24840 Ca1 0.18940 0.67450 0.09900 Al1 0.71770 0.17960 0.13910 F1 0.54960 0.46430 0.12670 F2 0.98800 0.36510 0.15630 F3 0.44080 0.01020 0.12730 F4 0.90390 -0.08340 0.15760 F5 0.68730 0.19850 0.24970 F6 0.73570 0.16680 0.02940 Ow1 0.80080 0.65990 0.00590 H1 0.73500 0.62200 0.05830 H2 0.74900 0.82160 -0.01270 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 Na1 0.01530 0.01930 0.01360 0.00570 0.00110 0.00140 Ca1 0.00420 0.00530 0.00740 -0.00040 -0.00050 0.00020 Al1 0.00450 0.00360 0.00680 0.00010 -0.00140 0.00060 F1 0.00790 0.00820 0.01440 0.00440 -0.00100 -0.00030 F2 0.00580 0.00970 0.01400 -0.00420 -0.00100 0.00210 F3 0.00840 0.01140 0.01450 -0.00620 0.00140 -0.00120 F4 0.00960 0.00760 0.01340 0.00470 0.00140 0.00080 F5 0.00820 0.01450 0.00820 0.00100 -0.00040 -0.00010 F6 0.01210 0.00880 0.00990 -0.00230 0.00030 0.00100 Ow1 0.00940 0.00780 0.01360 0.00130 0.00020 0.00130