data_global _chemical_name_mineral 'Hilgardite' loop_ _publ_author_name 'Ghose S' 'Wan C' _journal_name_full 'American Mineralogist' _journal_volume 64 _journal_year 1979 _journal_page_first 187 _journal_page_last 195 _publ_section_title ; Hilgardite, Ca2[B5O9]Cl*H2O: a piezoelectric zeolite-type pentaborate Note: polytype Hilgardite-4M ; _database_code_amcsd 0000696 _chemical_compound_source 'Choctow Salt Dome, Iberville Parish, Louisiana, USA' _chemical_formula_sum 'Ca2 Cl B5 O10 H2' _cell_length_a 11.438 _cell_length_b 11.318 _cell_length_c 6.318 _cell_angle_alpha 90 _cell_angle_beta 90.06 _cell_angle_gamma 90 _cell_volume 817.898 _exptl_crystal_density_diffrn 2.694 _symmetry_space_group_name_H-M 'A 1 a 1' loop_ _space_group_symop_operation_xyz 'x,y,z' 'x,1/2+y,1/2+z' '1/2+x,-y,z' '1/2+x,1/2-y,1/2+z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Ca1 0.00000 0.25023 0.00000 ? Ca2 0.27346 0.47081 0.84144 ? Cl 0.02385 0.49169 0.90054 ? B1 0.26040 0.19510 0.64600 ? B2 0.27100 0.02800 0.88330 ? B3 0.22520 0.30650 0.32080 ? B4 0.33610 0.22960 0.00830 ? B5 0.06020 0.25730 0.54150 ? O1 0.26680 0.06520 0.67790 ? O2 0.34580 0.25650 0.78130 ? O3 0.14110 0.23670 0.69810 ? O4 0.28940 0.21210 0.42680 ? O5 0.29530 0.10550 0.04290 ? O6 0.44940 0.24360 0.11340 ? O7 0.25280 0.31380 0.09910 ? O8 0.24790 0.41610 0.44620 ? O9 0.09490 0.28340 0.33890 ? OW 0.01010 0.04920 0.90920 ? H1 0.03400 0.02600 0.78900 0.05319 H2 0.04100 0.49500 0.52100 0.13045 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 0.01070 0.01160 0.00730 0.00050 0.00020 -0.00070 Ca2 0.01010 0.00920 0.00610 0.00110 0.00020 0.00120 Cl 0.01220 0.01230 0.02020 0.00000 -0.00170 -0.00130 B1 0.06600 0.00590 0.00520 -0.00010 0.00020 0.00080 B2 0.00910 0.00600 0.00670 -0.00040 -0.00030 0.00000 B3 0.00560 0.00560 0.00510 0.00080 -0.00020 0.00060 B4 0.00610 0.00600 0.00470 -0.00010 -0.00010 0.00040 B5 0.00510 0.00840 0.00710 0.00070 -0.00020 -0.00050 O1 0.01600 0.00550 0.00610 -0.00070 -0.00020 0.00090 O2 0.00690 0.00760 0.00470 -0.00150 -0.00120 0.00020 O3 0.00520 0.01390 0.00690 0.00220 -0.00040 0.00070 O4 0.00860 0.00700 0.00420 0.00240 0.00020 0.00090 O5 0.01670 0.00570 0.00620 -0.00250 -0.00070 -0.00010 O6 0.00480 0.01640 0.00690 -0.00210 -0.00030 -0.00010 O7 0.00890 0.00840 0.00470 0.00280 0.00120 0.00050 O8 0.01680 0.00540 0.00710 -0.00270 -0.00030 -0.00010 O9 0.00580 0.01320 0.00670 -0.00050 -0.00040 0.00260 OW 0.02830 0.01320 0.02380 0.00250 0.00440 0.00360