data_global _chemical_name_mineral 'Penobsquisite' loop_ _publ_author_name 'Grice J D' 'Gault R A' 'Van Velthuizen J' _journal_name_full 'The Canadian Mineralogist' _journal_volume 34 _journal_year 1996 _journal_page_first 657 _journal_page_last 665 _publ_section_title ; Penobsquisite: A new borate mineral with a complex framework structure ; _database_code_amcsd 0005500 _chemical_formula_sum 'Ca2 Fe Cl B9 O23 H15' _cell_length_a 11.620 _cell_length_b 9.407 _cell_length_c 8.726 _cell_angle_alpha 90 _cell_angle_beta 98.58 _cell_angle_gamma 90 _cell_volume 943.158 _exptl_crystal_density_diffrn 2.295 _symmetry_space_group_name_H-M 'P 1 21 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '-x,1/2+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 0.63456 0.28302 0.47322 0.01020 Ca2 0.65876 0.48751 0.09093 0.01080 Fe 0.93944 0.59614 -0.07485 0.01340 Cl 0.98111 0.00000 0.29606 0.02320 B1 0.89660 0.34040 0.31220 0.01060 B2 0.61140 0.58060 -0.30440 0.00900 B3 0.46160 0.73600 0.16480 0.01060 B4 0.15750 0.65380 0.18010 0.00930 B5 0.88310 0.34420 0.02690 0.00910 B6 0.46850 0.23600 0.09940 0.01100 B7 0.07290 0.40100 0.20080 0.01100 B8 0.72250 0.36780 -0.19770 0.00830 B9 0.54390 0.58870 -0.59040 0.01040 O1 0.82880 0.32930 0.16970 0.01080 O2 0.01100 0.37060 0.33260 0.01270 O-H3 0.83800 0.32580 0.43850 0.01740 O4 0.67680 0.46280 -0.32440 0.00970 O5 0.55510 0.64790 -0.43190 0.01230 O6 0.60530 0.62770 -0.15770 0.01510 O7 0.53280 0.68730 0.06400 0.01350 O8 0.62700 0.32440 -0.11040 0.01110 O9 0.52340 0.19890 -0.31740 0.01270 O10 0.76790 0.24440 -0.26910 0.01030 O11 0.14850 0.52180 0.23880 0.01380 O12 0.09840 0.69880 0.03780 0.01130 O13 0.80830 0.43440 -0.08260 0.00890 O14 0.99170 0.42210 0.05940 0.00970 O-h15 0.58630 0.24370 0.19140 0.01730 O-h16 0.42130 0.37820 0.09720 0.03080 O-h17 0.85600 0.77060 -0.17760 0.01580 O-h18 0.65330 0.54990 0.35540 0.01360 O-h19 0.48070 0.45310 0.40030 0.01490 OW20 0.71050 0.03620 0.46480 0.02220 OW21 0.71590 0.99510 0.14200 0.04820 OW22 0.87140 0.67980 0.44260 0.03510 OW23 0.83110 0.66890 0.12940 0.02650 H3 0.88200 0.34700 0.52000 0.05000 H15 0.62000 0.16600 0.16200 0.05000 H16 0.40900 0.39500 0.18200 0.05000 H17 0.19900 0.28300 0.18600 0.05000 H18 0.71300 0.59700 0.40500 0.05000 H19 0.42600 0.46200 0.43400 0.05000 H20 0.76800 0.03700 0.54700 0.05000 H20a 0.72400 0.01000 0.39000 0.05000 H21 0.22900 0.51100 -0.13100 0.05000 H21a 0.32300 0.45600 -0.06600 0.05000 H22 0.08800 0.12100 0.49700 0.05000 H22a 0.11700 0.25700 0.54000 0.05000 H23 0.81700 0.75100 0.10900 0.05000 H23a 0.86100 0.67800 0.22200 0.05000