data_global _chemical_name_mineral 'Hilgardite' loop_ _publ_author_name 'Wan C' 'Ghose S' _journal_name_full 'American Mineralogist' _journal_volume 68 _journal_year 1983 _journal_page_first 604 _journal_page_last 613 _publ_section_title ; Parahilgardite, Ca6[B5O9]3Cl3*3H2O: a triclinic piezoelectric zeolite-type pentaborate Note: polytype Hilgardite-3A ; _database_code_amcsd 0000901 _chemical_compound_source 'Iberville Parish, Louisiana, USA' _chemical_formula_sum 'Ca2 Cl B5 O10 H2' _cell_length_a 17.495 _cell_length_b 6.487 _cell_length_c 6.313 _cell_angle_alpha 60.77 _cell_angle_beta 79.56 _cell_angle_gamma 83.96 _cell_volume 614.766 _exptl_crystal_density_diffrn 2.688 _symmetry_space_group_name_H-M 'P 1' loop_ _space_group_symop_operation_xyz '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 Ca1 0.00000 0.00000 0.00000 0.01026 Ca2 0.18463 0.56531 0.96931 0.01026 Ca3 0.33334 0.00002 0.33482 0.01089 Ca4 0.51576 0.43129 0.86912 0.00975 Ca5 0.66644 0.98093 0.67773 0.01051 Ca6 0.84599 0.52972 0.65317 0.01089 Cl1 0.02582 0.52911 0.11807 0.01570 Cl2 0.35067 0.48145 0.98505 0.01507 Cl3 0.68142 0.49631 0.81316 0.01431 B1 0.04050 0.00220 0.52110 0.00773 B2 0.15060 0.89680 0.29890 0.00608 B3 0.17430 0.11880 0.50170 0.00671 B4 0.22460 0.04520 0.87560 0.00633 B5 0.18200 0.45100 0.56920 0.00798 B6 0.37390 0.01130 0.85010 0.00747 B7 0.48380 0.10490 0.52760 0.00646 B8 0.50740 0.88120 0.95270 0.00684 B9 0.55770 0.94580 0.25700 0.00532 B10 0.51390 0.54580 0.35560 0.00747 B11 0.70710 0.96150 0.20810 0.00722 B12 0.81780 0.85710 0.98560 0.00671 B13 0.83990 0.07930 0.18900 0.00671 B14 0.89050 0.01080 0.55970 0.00608 B15 0.84590 0.41280 0.25590 0.00823 O1 0.09390 0.04910 0.62940 0.01039 O2 0.96670 0.99290 0.63550 0.01127 O3 0.06430 0.94850 0.33440 0.01140 O4 0.16430 0.67420 0.53040 0.01140 O5 0.16980 0.87900 0.07820 0.00798 O6 0.19380 0.08040 0.29280 0.00798 O7 0.18100 0.37850 0.40050 0.01013 O8 0.23040 0.99030 0.67390 0.00747 O9 0.19710 0.29450 0.80020 0.01001 O10 0.30020 0.01330 0.95850 0.01089 O11 0.42800 0.96800 0.00240 0.00975 O12 0.39720 0.06300 0.60940 0.00899 O13 0.52660 0.91510 0.70720 0.00735 O14 0.50270 0.11990 0.28940 0.00773 O15 0.49830 0.32370 0.53740 0.00988 O16 0.56410 0.00030 0.00020 0.00709 O17 0.51160 0.62030 0.11340 0.00950 O18 0.63310 0.96770 0.31370 0.01089 O19 0.53010 0.70010 0.42950 0.01001 O20 0.76080 0.99670 0.32250 0.01013 O21 0.73070 0.90870 0.01990 0.01089 O22 0.83240 0.63870 0.21410 0.01039 O23 0.83760 0.83860 0.76490 0.00811 O24 0.85950 0.04520 0.97690 0.00785 O25 0.84280 0.34000 0.08830 0.00988 O26 0.89750 0.95760 0.35620 0.00709 O27 0.85950 0.25590 0.48840 0.00975 OW1 -0.01380 0.43380 0.69710 0.02292 OW2 0.33920 0.59660 0.44200 0.02039 OW3 0.67250 0.38330 0.38090 0.02191 H1 0.00800 0.46000 0.52700 0.06953 H2 0.00100 0.50100 0.79800 0.05243 H3 0.33000 0.57500 0.30200 0.07789 H4 0.35500 0.48500 0.59700 0.06345 H5 0.67900 0.40900 0.21400 0.05370 H6 0.68000 0.48900 0.45500 0.06434