data_global _chemical_name_mineral 'Hiortdahlite' loop_ _publ_author_name 'Merlino S' 'Perchiazzi N' _journal_name_full 'Mineralogy and Petrology' _journal_volume 37 _journal_year 1987 _journal_page_first 25 _journal_page_last 35 _publ_section_title ; The crystal structure of hiortdahlite II Note: this is a polytype of Hiortdahlite I ; _database_code_amcsd 0014615 _chemical_compound_source 'Kipawa River, Canada' _chemical_formula_sum 'Na1.38 Ca4.74 Zr Y.88 Si4 O15.5 F2.5' _cell_length_a 11.012 _cell_length_b 10.342 _cell_length_c 7.359 _cell_angle_alpha 89.92 _cell_angle_beta 109.21 _cell_angle_gamma 90.06 _cell_volume 791.421 _exptl_crystal_density_diffrn 3.353 _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 Na1 0.42170 0.37660 0.33710 0.56000 0.02647 CaNa1 0.42170 0.37660 0.33710 0.44000 0.02647 Na2 0.92030 0.12180 0.33160 0.50000 0.02799 CaNa2 0.92030 0.12180 0.33160 0.50000 0.02799 Zr 0.30020 0.09850 0.02510 1.00000 0.02533 Ca1 0.42690 0.37090 0.84250 1.00000 0.02115 Ca2 0.30390 0.09790 0.52670 1.00000 0.02533 Ca4 0.80300 0.39880 0.52640 1.00000 0.01545 Ca3 0.92970 0.12810 0.84570 0.80000 0.01938 YCa3 0.92970 0.12810 0.84570 0.20000 0.01938 Y 0.80530 0.40390 0.02720 0.68000 0.01900 NaY 0.80530 0.40390 0.02720 0.32000 0.01900 Si1 0.62270 0.17250 0.21840 1.00000 0.01849 Si2 0.62050 0.17450 0.65750 1.00000 0.01558 Si3 0.12650 0.31900 0.22230 1.00000 0.01672 Si4 0.12160 0.32100 0.65630 1.00000 0.01343 O1 0.62500 0.17060 0.44130 1.00000 0.07700 O2 0.73770 0.27330 0.22820 1.00000 0.03293 O3 0.74380 0.26120 0.76550 1.00000 0.04053 O4 0.65710 0.02920 0.17410 1.00000 0.03040 O5 0.64500 0.02950 0.73800 1.00000 0.04496 O6 0.47850 0.21330 0.09810 1.00000 0.03179 O7 0.48430 0.23400 0.63660 1.00000 0.03420 O8 0.13400 0.29870 0.44560 1.00000 0.06928 O9 0.24090 0.22720 0.21050 1.00000 0.02850 O10 0.23930 0.23250 0.78910 1.00000 0.03432 O11 0.15870 0.47000 0.20090 1.00000 0.03382 O12 0.14840 0.46580 0.70550 1.00000 0.05231 O13 0.98740 0.27020 0.09080 1.00000 0.03762 O14 0.98280 0.26880 0.64340 1.00000 0.03546 O15 0.11230 0.01570 0.94080 1.00000 0.02432 F1 0.61160 0.49490 0.93330 0.50000 0.02381 OF1 0.61160 0.49490 0.93330 0.50000 0.02381 F2 0.39130 0.50810 0.57610 1.00000 0.03382 F3 0.89060 -0.00050 0.58270 1.00000 0.03559 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 0.02540 0.03230 0.02000 -0.00190 0.00530 0.00190 CaNa1 0.02540 0.03230 0.02000 -0.00190 0.00530 0.00190 Na2 0.03170 0.03100 0.02280 0.01140 0.01130 0.00460 CaNa2 0.03170 0.03100 0.02280 0.01140 0.01130 0.00460 Zr 0.02800 0.02640 0.02140 0.00060 0.00790 0.00080 Ca1 0.02870 0.01220 0.02450 -0.00570 0.01150 -0.00320 Ca2 0.03310 0.01810 0.02510 -0.00880 0.01000 -0.00450 Ca4 0.01530 0.01830 0.01240 0.00630 0.00400 0.00380 Ca3 0.02400 0.01540 0.01880 0.00000 0.00690 -0.00100 YCa3 0.02400 0.02540 0.01880 0.00000 0.00690 -0.00100 Y 0.02870 0.01270 0.01620 0.00220 0.00810 -0.00010 NaY 0.02870 0.01270 0.01620 0.00220 0.00810 -0.00010 Si1 0.01970 0.01750 0.01750 -0.00060 0.00490 0.00120 Si2 0.01530 0.01650 0.01750 0.00280 0.00760 0.00010 Si3 0.01830 0.01540 0.01410 -0.00120 0.00240 0.00120 Si4 0.01240 0.01180 0.01490 -0.00070 0.00290 0.00190 O1 0.07000 0.14900 0.01150 0.02200 0.01270 0.00520 O2 0.02710 0.01360 0.05920 -0.00100 0.01580 0.00340 O3 0.03480 0.03520 0.04310 -0.00280 0.00190 0.00200 O4 0.03320 0.02110 0.04440 0.00870 0.02280 0.00490 O5 0.05210 0.03750 0.03290 0.01260 -0.00270 0.00530 O6 0.00780 0.04880 0.02960 0.01380 -0.00640 0.01050 O7 0.02650 0.02510 0.05640 -0.00120 0.02100 -0.01410 O8 0.11800 0.06900 0.03170 -0.01770 0.03940 -0.01150 O9 0.02180 0.02460 0.03940 0.00040 0.01070 -0.00970 O10 0.02360 0.03440 0.03160 0.00090 -0.00880 0.00740 O11 0.04950 0.00720 0.04400 -0.00790 0.01450 -0.00620 O12 0.06500 0.03300 0.05100 -0.01960 0.00800 0.01070 O13 0.02960 0.03000 0.04180 -0.00610 -0.00360 -0.01700 O14 0.02450 0.03020 0.05770 -0.00180 0.02170 0.00470 O15 0.01320 0.03640 0.02500 -0.00160 0.00830 -0.00450 F1 0.01240 0.02670 0.02830 0.00410 0.00130 0.00180 OF1 0.01240 0.02670 0.02830 0.00410 0.00130 0.00180 F2 0.03650 0.03510 0.03470 -0.00380 0.01830 -0.00990 F3 0.02680 0.02270 0.05150 -0.00860 0.00490 -0.00520