data_global _chemical_name_mineral 'Parasibirksite' loop_ _publ_author_name 'Sun W' 'Huang Y-X' 'Li Z' 'Pan Y' 'Mi J-X' _journal_name_full 'The Canadian Mineralogist' _journal_volume 49 _journal_year 2011 _journal_page_first 823 _journal_page_last 834 _publ_section_title ; Hydrothermal synthesis and single-crystal X-ray structure refinement of three borates: sibirskite, parasibirskite and priceite Note: T = 295 K ; _database_code_amcsd 0018464 _chemical_compound_source 'Synthetic' _chemical_formula_sum 'Ca H B O3' _cell_length_a 6.6994 _cell_length_b 5.4269 _cell_length_c 3.5534 _cell_angle_alpha 90 _cell_angle_beta 93.048 _cell_angle_gamma 90 _cell_volume 129.008 _exptl_crystal_density_diffrn 2.572 _symmetry_space_group_name_H-M 'P 1 21/m 1' loop_ _space_group_symop_operation_xyz 'x,y,z' 'x,1/2-y,z' '-x,1/2+y,-z' '-x,-y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_U_iso_or_equiv Ca(1) 0.35260 0.25000 0.24837 1.00000 ? H(1) -0.03000 0.86300 0.97400 0.50000 0.04800 B(1) 0.22510 0.75000 0.77040 1.00000 ? O(1) 0.02360 0.75000 0.87240 1.00000 ? O(2) 0.31880 0.53180 0.73670 1.00000 ? 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 Ca(1) 0.01150 0.00720 0.00940 0.00000 0.00105 0.00000 B(1) 0.00920 0.01120 0.00880 0.00000 -0.00020 0.00000 O(1) 0.01150 0.02930 0.03220 0.00000 0.00740 0.00000 O(2) 0.01980 0.00850 0.01190 -0.00020 0.00260 -0.00030