# generated using pymatgen data_Ti3Be2CuC _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.77063276 _cell_length_b 7.77063375 _cell_length_c 7.77063275 _cell_angle_alpha 59.99999574 _cell_angle_beta 59.99999154 _cell_angle_gamma 59.99999611 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti3Be2CuC _chemical_formula_sum 'Ti12 Be8 Cu4 C4' _cell_volume 331.78302066 _cell_formula_units_Z 4 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 Ti Ti0 1 0.94989636 0.94989636 0.55010364 1.0 Ti Ti1 1 0.55010364 0.94989636 0.55010364 1.0 Ti Ti2 1 0.94989636 0.55010364 0.55010364 1.0 Ti Ti3 1 0.55010364 0.55010364 0.94989636 1.0 Ti Ti4 1 0.94989636 0.55010364 0.94989636 1.0 Ti Ti5 1 0.55010364 0.94989636 0.94989636 1.0 Ti Ti6 1 0.30010364 0.30010364 0.69989636 1.0 Ti Ti7 1 0.69989636 0.30010364 0.69989636 1.0 Ti Ti8 1 0.30010364 0.69989636 0.69989636 1.0 Ti Ti9 1 0.69989636 0.69989636 0.30010364 1.0 Ti Ti10 1 0.30010364 0.69989636 0.30010364 1.0 Ti Ti11 1 0.69989636 0.30010364 0.30010364 1.0 Be Be12 1 0.32426862 0.32426862 0.02719415 1.0 Be Be13 1 0.32426862 0.02719415 0.32426862 1.0 Be Be14 1 0.02719415 0.32426862 0.32426862 1.0 Be Be15 1 0.32426862 0.32426862 0.32426862 1.0 Be Be16 1 0.92573138 0.92573138 0.22280585 1.0 Be Be17 1 0.92573138 0.22280585 0.92573138 1.0 Be Be18 1 0.22280585 0.92573138 0.92573138 1.0 Be Be19 1 0.92573138 0.92573138 0.92573138 1.0 Cu Cu20 1 0.12500000 0.12500000 0.62500000 1.0 Cu Cu21 1 0.12500000 0.62500000 0.12500000 1.0 Cu Cu22 1 0.62500000 0.12500000 0.12500000 1.0 Cu Cu23 1 0.12500000 0.12500000 0.12500000 1.0 C C24 1 0.62500000 0.62500000 0.12500000 1.0 C C25 1 0.62500000 0.12500000 0.62500000 1.0 C C26 1 0.12500000 0.62500000 0.62500000 1.0 C C27 1 0.62500000 0.62500000 0.62500000 1.0