# generated using pymatgen data_Ca2B3(HO)13 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.03672300 _cell_length_b 9.91006041 _cell_length_c 7.40132767 _cell_angle_alpha 110.98232235 _cell_angle_beta 94.66792330 _cell_angle_gamma 107.27502286 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca2B3(HO)13 _chemical_formula_sum 'Ca4 B6 H26 O26' _cell_volume 513.77836989 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.92243400 0.18914900 0.77825100 1.0 Ca Ca1 1 0.07756600 0.81085100 0.22174900 1.0 Ca Ca2 1 0.88488500 0.07136000 0.25558900 1.0 Ca Ca3 1 0.11511500 0.92864000 0.74441100 1.0 B B4 1 0.71634600 0.57621500 0.39535800 1.0 B B5 1 0.28365400 0.42378500 0.60464200 1.0 B B6 1 0.76262200 0.11891200 0.59470000 1.0 B B7 1 0.23737800 0.88108800 0.40530000 1.0 B B8 1 0.47097200 0.28052400 0.43493100 1.0 B B9 1 0.52902800 0.71947600 0.56506900 1.0 H H10 1 0.63281400 0.53227900 0.54799500 1.0 H H11 1 0.36718600 0.46772100 0.45200500 1.0 H H12 1 0.74790900 0.97168200 0.08784500 1.0 H H13 1 0.25209100 0.02831800 0.91215500 1.0 H H14 1 0.74714800 0.70138900 0.90365500 1.0 H H15 1 0.25285200 0.29861100 0.09634500 1.0 H H16 1 0.90652800 0.30828800 0.38963600 1.0 H H17 1 0.09347200 0.69171200 0.61036400 1.0 H H18 1 0.22897000 0.05045600 0.49315100 1.0 H H19 1 0.77103000 0.94954400 0.50684900 1.0 H H20 1 0.49454900 0.27693700 0.30106800 1.0 H H21 1 0.50545100 0.72306300 0.69893200 1.0 H H22 1 0.80565900 0.61968200 0.15750200 1.0 H H23 1 0.19434100 0.38031800 0.84249800 1.0 H H24 1 0.57356800 0.81904200 0.03952000 1.0 H H25 1 0.42643200 0.18095800 0.96048000 1.0 H H26 1 0.56580700 0.16400000 0.83412100 1.0 H H27 1 0.43419300 0.83600000 0.16587900 1.0 H H28 1 0.99666800 0.57282700 0.11704700 1.0 H H29 1 0.00333200 0.42717300 0.88295300 1.0 H H30 1 0.14963000 0.41763300 0.20350800 1.0 H H31 1 0.85037000 0.58236700 0.79649200 1.0 H H32 1 0.56985700 0.34862300 0.00141100 1.0 H H33 1 0.43014300 0.65137700 0.99858900 1.0 H H34 1 0.54433900 0.17773300 0.19896400 1.0 H H35 1 0.45566100 0.82226700 0.80103600 1.0 O O36 1 0.74319400 0.55070600 0.51590200 1.0 O O37 1 0.25680600 0.44929400 0.48409800 1.0 O O38 1 0.79923300 0.89368500 0.19714800 1.0 O O39 1 0.20076700 0.10631500 0.80285200 1.0 O O40 1 0.83050800 0.40685500 0.47118100 1.0 O O41 1 0.16949200 0.59314500 0.52881900 1.0 O O42 1 0.81994200 0.90129600 0.79825300 1.0 O O43 1 0.18005800 0.09870400 0.20174700 1.0 O O44 1 0.86631300 0.10770000 0.53010200 1.0 O O45 1 0.13368700 0.89230000 0.46989800 1.0 O O46 1 0.56885000 0.04159800 0.60124200 1.0 O O47 1 0.43115000 0.95840200 0.39875800 1.0 O O48 1 0.27822100 0.15403600 0.49485600 1.0 O O49 1 0.72177900 0.84596400 0.50514400 1.0 O O50 1 0.50455600 0.43170900 0.25568600 1.0 O O51 1 0.49544400 0.56829100 0.74431400 1.0 O O52 1 0.53005200 0.50123400 0.38281100 1.0 O O53 1 0.46994800 0.49876600 0.61718900 1.0 O O54 1 0.93431500 0.69015600 0.12714800 1.0 O O55 1 0.06568500 0.30984400 0.87285200 1.0 O O56 1 0.64544900 0.02383500 0.92902000 1.0 O O57 1 0.35455100 0.97616500 0.07098000 1.0 O O58 1 0.04783300 0.48429000 0.12204400 1.0 O O59 1 0.95216700 0.51571000 0.87795600 1.0 O O60 1 0.63325600 0.30293700 0.09355500 1.0 O O61 1 0.36674400 0.69706300 0.90644500 1.0