data_global _chemical_name_mineral 'Brianroulstonite' loop_ _publ_author_name 'Grice J D' 'Gault R A' 'Van Velthuizen J' _journal_name_full 'The Canadian Mineralogist' _journal_volume 35 _journal_year 1997 _journal_page_first 751 _journal_page_last 758 _publ_section_title ; Brianroulstonite: A new borate mineral with a sheet structure ; _database_code_amcsd 0005524 _chemical_formula_sum 'Ca3 Cl2 B5 O21 H23' _cell_length_a 17.367 _cell_length_b 8.079 _cell_length_c 8.693 _cell_angle_alpha 90 _cell_angle_beta 121.56 _cell_angle_gamma 90 _cell_volume 1039.295 _exptl_crystal_density_diffrn 1.931 _symmetry_space_group_name_H-M 'P 1 a 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+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 0.50000 0.49760 0.00000 0.01240 Ca2 0.88800 0.29950 0.52550 0.01400 Ca3 0.12040 0.52900 0.75620 0.01300 Cl1 0.32660 0.01090 0.91320 0.03360 Cl2 0.08940 0.00560 0.41940 0.03140 B1 0.84660 0.46080 0.12060 0.01280 B2 0.68210 0.47150 0.45020 0.01270 B3 0.23540 0.48960 0.22640 0.01290 B4 0.51620 0.49980 0.36160 0.01340 B5 0.30150 0.53260 0.78900 0.00930 O1 0.82000 0.45010 0.24470 0.01360 O2 0.93620 0.48020 0.17750 0.01720 O3 0.28460 0.54900 0.93870 0.01490 O4 0.74460 0.45870 0.39950 0.01520 O5 0.70950 0.46000 0.62810 0.01570 O6 0.59140 0.49110 0.32480 0.01500 O-H1 0.15440 0.56060 0.06880 0.01240 O-H2 0.22660 0.31030 0.20340 0.01980 O-H3 0.51220 0.35200 0.45510 0.01530 O-H4 0.52530 0.63460 0.48050 0.01430 O-H5 0.36110 0.66390 0.79170 0.01390 O-H6 0.34920 0.38130 0.79920 0.01530 O-H7 0.98730 0.48380 0.73210 0.00740 Wat1 0.16270 0.24630 0.84830 0.03460 Wat2 0.13990 0.82660 0.82700 0.04160 Wat3 0.98290 0.07840 0.72140 0.03380 Wat4 0.55450 0.78390 0.07000 0.02730 Wat5 0.89030 0.08540 0.32240 0.03470 Wat6 0.51440 0.19770 0.04510 0.03510 Wat7 0.77510 0.08750 0.45190 0.05740 Wat8 0.88250 0.77930 0.54440 0.02750