# generated using pymatgen data_Ca2Sc3Si12Ir19 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 12.70088497 _cell_length_b 12.70088520 _cell_length_c 3.94054617 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000453 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca2Sc3Si12Ir19 _chemical_formula_sum 'Ca2 Sc3 Si12 Ir19' _cell_volume 550.49706259 _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 0.33333300 0.66666700 0.00000000 1.0 Ca Ca1 1 0.66666700 0.33333300 0.00000000 1.0 Sc Sc2 1 0.81913155 0.00000000 0.50000000 1.0 Sc Sc3 1 0.00000000 0.81913155 0.50000000 1.0 Sc Sc4 1 0.18086845 0.18086845 0.50000000 1.0 Si Si5 1 0.17872945 0.00000000 0.00000000 1.0 Si Si6 1 0.00000000 0.17872945 0.00000000 1.0 Si Si7 1 0.82127055 0.82127055 0.00000000 1.0 Si Si8 1 0.16591655 0.47919180 0.50000000 1.0 Si Si9 1 0.52080820 0.68672376 0.50000000 1.0 Si Si10 1 0.31327624 0.83408345 0.50000000 1.0 Si Si11 1 0.68672376 0.52080820 0.50000000 1.0 Si Si12 1 0.83408345 0.31327624 0.50000000 1.0 Si Si13 1 0.47919180 0.16591655 0.50000000 1.0 Si Si14 1 0.63236316 1.00000000 0.00000000 1.0 Si Si15 1 1.00000000 0.63236316 0.00000000 1.0 Si Si16 1 0.36763684 0.36763684 0.00000000 1.0 Ir Ir17 1 0.44614423 0.00000000 0.00000000 1.0 Ir Ir18 1 0.00000000 0.44614423 0.00000000 1.0 Ir Ir19 1 0.55385577 0.55385577 0.00000000 1.0 Ir Ir20 1 0.35963297 0.48559284 0.50000000 1.0 Ir Ir21 1 0.51440716 0.87404012 0.50000000 1.0 Ir Ir22 1 0.12595988 0.64036703 0.50000000 1.0 Ir Ir23 1 0.87404012 0.51440716 0.50000000 1.0 Ir Ir24 1 0.64036703 0.12595988 0.50000000 1.0 Ir Ir25 1 0.48559284 0.35963297 0.50000000 1.0 Ir Ir26 1 0.18236739 0.37284744 0.00000000 1.0 Ir Ir27 1 0.62715256 0.80952095 0.00000000 1.0 Ir Ir28 1 0.19047905 0.81763261 0.00000000 1.0 Ir Ir29 1 0.80952095 0.62715256 0.00000000 1.0 Ir Ir30 1 0.81763261 0.19047905 0.00000000 1.0 Ir Ir31 1 0.37284744 0.18236739 0.00000000 1.0 Ir Ir32 1 0.27899052 0.00000000 0.50000000 1.0 Ir Ir33 1 0.00000000 0.27899052 0.50000000 1.0 Ir Ir34 1 0.72100948 0.72100948 0.50000000 1.0 Ir Ir35 1 0.00000000 0.00000000 0.00000000 1.0