data_global _chemical_name_mineral 'Parasibirskite' 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 = 173 K ; _database_code_amcsd 0018465 _chemical_compound_source 'Synthetic' _chemical_formula_sum 'Ca H B O3' _cell_length_a 6.6798 _cell_length_b 5.4208 _cell_length_c 3.5466 _cell_angle_alpha 90 _cell_angle_beta 93.245 _cell_angle_gamma 90 _cell_volume 128.216 _exptl_crystal_density_diffrn 2.588 _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) 0.35264 0.25000 0.24743 1.00000 ? H(1) -0.00600 0.88700 0.93800 0.50000 0.03500 B(1) 0.22420 0.75000 0.76900 1.00000 ? O(1) 0.02270 0.75000 0.87270 1.00000 ? O(2) 0.31860 0.53160 0.73530 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) 0.00680 0.00530 0.00580 0.00000 0.00079 0.00000 B(1) 0.00540 0.01120 0.00420 0.00000 -0.00030 0.00000 O(1) 0.00730 0.02440 0.02070 0.00000 0.00370 0.00000 O(2) 0.01280 0.00610 0.00800 -0.00040 0.00130 -0.00030