data_global _chemical_name_mineral 'Priceite' loop_ _publ_author_name 'Wallwork K S' 'Pring A' 'Taylor M R' 'Hunter B A' _journal_name_full 'The Canadian Mineralogist' _journal_volume 40 _journal_year 2002 _journal_page_first 1199 _journal_page_last 1206 _publ_section_title ; The structure of priceite, a basic hydrated calcium borate, by ab initio powder-diffraction methods ; _database_code_amcsd 0005789 _chemical_formula_sum 'Ca2 O13 B5 H7' _cell_length_a 11.623 _cell_length_b 6.976 _cell_length_c 12.350 _cell_angle_alpha 90 _cell_angle_beta 110.70 _cell_angle_gamma 90 _cell_volume 936.719 _exptl_crystal_density_diffrn 2.477 _symmetry_space_group_name_H-M 'P 1 21/c 1' loop_ _space_group_symop_operation_xyz 'x,y,z' 'x,1/2-y,1/2+z' '-x,1/2+y,1/2-z' '-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 0.49280 0.24030 -0.08090 0.01700 Ca2 0.80850 0.25540 0.37900 0.01700 O1 0.18170 0.25790 0.22350 0.01300 O-H2 0.79560 0.58050 0.43570 0.01300 O3 0.76710 0.92880 0.41860 0.01300 O4 0.61670 -0.21270 -0.21160 0.01300 O-H5 0.52080 0.10720 0.11290 0.01300 O-H6 0.40880 0.83120 0.22470 0.01300 O7 0.55270 0.93470 0.40690 0.01300 O8 0.71450 0.82830 0.58050 0.01300 O9 0.69990 0.33310 0.02340 0.01300 O-H10 0.77090 0.10810 0.18250 0.01300 O-H11 0.90880 0.24100 0.09140 0.01300 O12 0.83170 0.43750 0.21450 0.01300 Wat13 0.01120 0.15300 0.40030 0.01300 B1 0.74970 -0.25430 -0.64510 0.01500 B2 0.51390 -0.27150 -0.17310 0.01500 B3 0.68350 -0.03500 -0.51800 0.01500 B4 0.80290 0.27990 0.12800 0.01500 B5 0.78820 -0.12410 -0.30890 0.01500