# generated using pymatgen data_Ca3GdB24 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.12586846 _cell_length_b 4.12586846 _cell_length_c 16.51751488 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca3GdB24 _chemical_formula_sum 'Ca3 Gd1 B24' _cell_volume 281.17419627 _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 0.25298025 1.0 Ca Ca1 1 0.00000000 0.00000000 0.50000000 1.0 Ca Ca2 1 0.00000000 0.00000000 0.74701975 1.0 Gd Gd3 1 0.00000000 0.00000000 0.00000000 1.0 B B4 1 0.20048660 0.50000000 0.12424858 1.0 B B5 1 0.20150525 0.50000000 0.37475368 1.0 B B6 1 0.20150525 0.50000000 0.62524632 1.0 B B7 1 0.20048660 0.50000000 0.87575142 1.0 B B8 1 0.50000000 0.50000000 0.19915786 1.0 B B9 1 0.50000000 0.50000000 0.44946150 1.0 B B10 1 0.50000000 0.50000000 0.70001350 1.0 B B11 1 0.50000000 0.50000000 0.95034274 1.0 B B12 1 0.50000000 0.20048660 0.12424858 1.0 B B13 1 0.50000000 0.20150525 0.37475368 1.0 B B14 1 0.50000000 0.20150525 0.62524632 1.0 B B15 1 0.50000000 0.20048660 0.87575142 1.0 B B16 1 0.50000000 0.50000000 0.04965726 1.0 B B17 1 0.50000000 0.50000000 0.29998650 1.0 B B18 1 0.50000000 0.50000000 0.55053850 1.0 B B19 1 0.50000000 0.50000000 0.80084214 1.0 B B20 1 0.50000000 0.79951340 0.12424858 1.0 B B21 1 0.50000000 0.79849475 0.37475368 1.0 B B22 1 0.50000000 0.79849475 0.62524632 1.0 B B23 1 0.50000000 0.79951340 0.87575142 1.0 B B24 1 0.79951340 0.50000000 0.12424858 1.0 B B25 1 0.79849475 0.50000000 0.37475368 1.0 B B26 1 0.79849475 0.50000000 0.62524632 1.0 B B27 1 0.79951340 0.50000000 0.87575142 1.0