# generated using pymatgen data_CaZr4Si12Ir19 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 12.68519436 _cell_length_b 12.68519534 _cell_length_c 3.91204361 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000516 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaZr4Si12Ir19 _chemical_formula_sum 'Ca1 Zr4 Si12 Ir19' _cell_volume 545.16577312 _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 Zr Zr1 1 0.99971236 0.18202869 0.50000000 1.0 Zr Zr2 1 0.81797131 0.81768366 0.50000000 1.0 Zr Zr3 1 0.18231634 0.00028764 0.50000000 1.0 Zr Zr4 1 0.66666700 0.33333300 0.00000000 1.0 Si Si5 1 0.48190153 0.31153093 0.50000000 1.0 Si Si6 1 0.82299862 0.00169235 0.00000000 1.0 Si Si7 1 0.17869473 0.17700138 0.00000000 1.0 Si Si8 1 0.99830765 0.82130527 0.00000000 1.0 Si Si9 1 0.36532330 0.99884059 0.00000000 1.0 Si Si10 1 0.68846907 0.17037059 0.50000000 1.0 Si Si11 1 0.82962941 0.51809847 0.50000000 1.0 Si Si12 1 0.51804883 0.83225996 0.50000000 1.0 Si Si13 1 0.16774004 0.68578787 0.50000000 1.0 Si Si14 1 0.31421213 0.48195117 0.50000000 1.0 Si Si15 1 0.00115941 0.36648172 0.00000000 1.0 Si Si16 1 0.63351828 0.63467670 0.00000000 1.0 Ir Ir17 1 0.80873084 0.18341939 0.00000000 1.0 Ir Ir18 1 0.37468754 0.19126916 0.00000000 1.0 Ir Ir19 1 0.63851671 0.50865394 0.50000000 1.0 Ir Ir20 1 0.87013722 0.36148329 0.50000000 1.0 Ir Ir21 1 0.35876815 0.87593994 0.50000000 1.0 Ir Ir22 1 0.51717179 0.64123185 0.50000000 1.0 Ir Ir23 1 0.12406006 0.48282821 0.50000000 1.0 Ir Ir24 1 0.81658061 0.62531246 0.00000000 1.0 Ir Ir25 1 0.63007591 0.82054100 0.00000000 1.0 Ir Ir26 1 0.17945900 0.80953492 0.00000000 1.0 Ir Ir27 1 0.19046508 0.36992409 0.00000000 1.0 Ir Ir28 1 0.99846548 0.71804734 0.50000000 1.0 Ir Ir29 1 0.28195266 0.28041814 0.50000000 1.0 Ir Ir30 1 0.71958186 0.00153452 0.50000000 1.0 Ir Ir31 1 0.99988468 0.55353574 0.00000000 1.0 Ir Ir32 1 0.44646426 0.44634894 0.00000000 1.0 Ir Ir33 1 0.55365106 0.00011532 0.00000000 1.0 Ir Ir34 1 0.00000000 0.00000000 0.00000000 1.0 Ir Ir35 1 0.49134606 0.12986278 0.50000000 1.0