data_global _chemical_name_mineral 'Hiortdahlite' loop_ _publ_author_name 'Merlino S' 'Perchiazzi N' _journal_name_full 'Tschermaks Mineralogische und Petrographische Mitteilungen' _journal_volume 34 _journal_year 1985 _journal_page_first 297 _journal_page_last 310 _publ_section_title ; The crystal structure of hiortdahlite I ; _database_code_amcsd 0015704 _chemical_formula_sum 'Ca4.567 Na1.6 Zr1.333 Ti.167 Mn.167 Fe.167 Si4 O15.4 F2.6 H.4' _cell_length_a 11.0149 _cell_length_b 10.9409 _cell_length_c 7.3534 _cell_angle_alpha 109.350 _cell_angle_beta 109.879 _cell_angle_gamma 83.434 _cell_volume 786.298 _exptl_crystal_density_diffrn 3.279 _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 Ca1 0.30740 0.40390 0.22960 1.00000 Ca2 0.19280 0.90360 0.42170 1.00000 Ca3 0.19120 0.89960 0.91870 1.00000 Ca4 0.42320 0.12700 0.89350 1.00000 Ca5 0.07760 0.62210 0.96820 0.40000 Na5 0.07760 0.62210 0.96820 0.60000 Na6 0.42150 0.12390 0.39830 1.00000 Zr1 0.29680 0.40210 0.72160 1.00000 Zr2 0.06800 0.62490 0.47700 0.33333 Ti2 0.06800 0.62490 0.47700 0.16667 Ca2 0.06800 0.62490 0.47700 0.16667 Mn2 0.06800 0.62490 0.47700 0.16667 Fe2 0.06800 0.62490 0.47700 0.16667 Si1 0.62190 0.33190 0.81850 1.00000 Si2 0.62040 0.33040 0.37920 1.00000 Si3 0.12550 0.18480 0.24600 1.00000 Si4 0.12480 0.18540 0.81090 1.00000 O1 0.62040 0.35720 0.61140 1.00000 O2 0.13530 0.21490 0.04770 1.00000 O3 0.48710 0.26550 0.22870 1.00000 O4 0.16080 0.03700 0.72220 1.00000 O5 0.73570 0.23080 0.86890 1.00000 O6 0.14850 0.03630 0.21580 1.00000 O7 0.11600 0.48210 0.65250 1.00000 O8 0.74800 0.24670 0.35890 1.00000 O9 0.01580 0.23430 0.69860 1.00000 O10 0.24090 0.27540 0.83790 1.00000 O11 0.36190 0.52200 0.61370 1.00000 O12 0.47730 0.28810 0.77960 1.00000 O13 0.24610 0.27150 0.42770 1.00000 O14 0.01240 0.23960 0.26530 1.00000 O15 0.33810 0.52520 0.01610 1.00000 F1 0.39070 0.00900 0.05910 1.00000 F2 0.39300 0.00880 0.57060 1.00000 F3 0.11140 0.50510 0.20280 0.60000 O-H 0.11140 0.50510 0.20280 0.40000 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 Ca1 0.02420 0.02120 0.02570 0.00500 0.01040 0.00810 Ca2 0.01880 0.01440 0.01140 -0.00590 0.00360 0.00320 Ca3 0.01340 0.00730 0.00660 -0.00310 0.00360 0.00080 Ca4 0.02160 0.01710 0.01550 0.00400 0.00760 0.00740 Ca5 0.01930 0.01790 0.01910 -0.00330 0.00350 0.00560 Na5 0.01930 0.01790 0.01910 -0.00330 0.00350 0.00560 Na6 0.01180 0.01030 0.01020 0.00730 0.00560 0.00460 Zr1 0.01600 0.01290 0.01230 -0.00160 0.00460 0.00350 Zr2 0.01710 0.01640 0.01680 -0.00240 0.00520 0.00580 Ti2 0.01710 0.01640 0.01680 -0.00240 0.00520 0.00580 Ca2 0.01710 0.01640 0.01680 -0.00240 0.00520 0.00580 Mn2 0.01710 0.01640 0.01680 -0.00240 0.00520 0.00580 Fe2 0.01710 0.01640 0.01680 -0.00240 0.00520 0.00580 Si1 0.01040 0.01320 0.01200 -0.00160 0.00360 0.00300 Si2 0.01080 0.01240 0.01110 -0.00110 0.00320 0.00360 Si3 0.01150 0.01110 0.01270 0.00200 0.00380 0.00310 Si4 0.01210 0.01040 0.01240 -0.00010 0.00350 0.00300 O1 0.03080 0.04700 0.02350 0.00130 0.01390 0.01950 O2 0.08140 0.03260 0.02530 -0.00340 0.02930 0.00470 O3 0.01730 0.01900 0.02070 -0.00230 -0.00090 0.00080 O4 0.05470 0.01710 0.03170 0.01200 0.02340 0.01190 O5 0.01990 0.01720 0.02580 0.00310 0.00400 0.01020 O6 0.04970 0.01750 0.02910 0.01030 0.01840 0.01020 O7 0.01760 0.04830 0.02000 0.02040 0.00240 0.00190 O8 0.01850 0.03070 0.02480 0.01120 0.00570 0.00560 O9 0.01570 0.02600 0.04850 -0.00340 -0.00900 0.01930 O10 0.01360 0.02800 0.03460 -0.00190 0.00770 0.01640 O11 0.05830 0.01750 0.03180 -0.00570 0.01870 0.00790 O12 0.01260 0.02210 0.03500 -0.00390 0.00790 0.01040 O13 0.01570 0.01930 0.02270 0.00400 0.00310 -0.00080 O14 0.01790 0.01890 0.03620 0.00420 0.01250 0.00310 O15 0.03610 0.01400 0.01480 -0.00670 0.00300 -0.00330 F1 0.01350 0.02080 0.03180 -0.00370 0.00640 0.00820 F2 0.01540 0.02700 0.02080 -0.00050 0.00260 0.00260 F3 0.02080 0.03250 0.05930 0.00560 0.01700 0.02140 O-H 0.02080 0.03250 0.05930 0.00560 0.01700 0.02140