data_global _amcsd_formula_title 'CaB2O4(H2O)6' loop_ _publ_author_name 'Wang N' _journal_name_full 'Neues Jahrbuch fur Mineralogie, Monatshefte' _journal_volume 1971 _journal_year 1971 _journal_page_first 315 _journal_page_last 325 _publ_section_title ; A structure proposal for the phase beta-CaB2O4*6H2O ; _database_code_amcsd 0014743 _chemical_formula_sum 'Ca B2 O10 H12' _cell_length_a 16.00 _cell_length_b 6.676 _cell_length_c 7.964 _cell_angle_alpha 90 _cell_angle_beta 104.033 _cell_angle_gamma 90 _cell_volume 825.295 _exptl_crystal_density_diffrn 1.882 _symmetry_space_group_name_H-M 'C 1 2/c 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,z' 'x,-y,1/2+z' '1/2+x,1/2-y,1/2+z' '-x,y,1/2-z' '1/2-x,1/2+y,1/2-z' '-x,-y,-z' '1/2-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 Ca 0.00000 0.02730 0.25000 0.02305 B 0.09010 0.27040 0.02680 0.01203 O1 0.49820 0.27920 0.46590 0.02875 Wat2 0.39150 0.02190 0.01440 0.02900 O3 0.11120 0.24310 0.20620 0.02786 Wat4 0.36670 0.37310 0.06840 0.02774 Wat5 0.28650 0.29140 0.33870 0.03850