# generated using pymatgen data_Ca3AcB24 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.15646891 _cell_length_b 4.15646891 _cell_length_c 16.62332785 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca3AcB24 _chemical_formula_sum 'Ca3 Ac1 B24' _cell_volume 287.18849830 _cell_formula_units_Z 1 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 0.00000000 0.00000000 0.25478092 1.0 Ca Ca1 1 0.00000000 0.00000000 0.50000000 1.0 Ca Ca2 1 0.00000000 0.00000000 0.74521908 1.0 Ac Ac3 1 0.00000000 0.00000000 0.00000000 1.0 B B4 1 0.20151910 0.50000000 0.12696802 1.0 B B5 1 0.20181482 0.50000000 0.37551259 1.0 B B6 1 0.20181482 0.50000000 0.62448741 1.0 B B7 1 0.20151910 0.50000000 0.87303198 1.0 B B8 1 0.50000000 0.50000000 0.20107985 1.0 B B9 1 0.50000000 0.50000000 0.44975121 1.0 B B10 1 0.50000000 0.50000000 0.69876359 1.0 B B11 1 0.50000000 0.50000000 0.94869040 1.0 B B12 1 0.50000000 0.20151910 0.12696802 1.0 B B13 1 0.50000000 0.20181482 0.37551259 1.0 B B14 1 0.50000000 0.20181482 0.62448741 1.0 B B15 1 0.50000000 0.20151910 0.87303198 1.0 B B16 1 0.50000000 0.50000000 0.05130960 1.0 B B17 1 0.50000000 0.50000000 0.30123641 1.0 B B18 1 0.50000000 0.50000000 0.55024879 1.0 B B19 1 0.50000000 0.50000000 0.79892015 1.0 B B20 1 0.50000000 0.79848090 0.12696802 1.0 B B21 1 0.50000000 0.79818518 0.37551259 1.0 B B22 1 0.50000000 0.79818518 0.62448741 1.0 B B23 1 0.50000000 0.79848090 0.87303198 1.0 B B24 1 0.79848090 0.50000000 0.12696802 1.0 B B25 1 0.79818518 0.50000000 0.37551259 1.0 B B26 1 0.79818518 0.50000000 0.62448741 1.0 B B27 1 0.79848090 0.50000000 0.87303198 1.0