# generated using pymatgen data_Zr2Ti3(GeAs)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.88067447 _cell_length_b 6.85105853 _cell_length_c 12.99188681 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2Ti3(GeAs)2 _chemical_formula_sum 'Zr8 Ti12 Ge8 As8' _cell_volume 612.43629117 _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 Zr Zr0 1 0.47853976 0.67928545 0.09597631 1.0 Zr Zr1 1 0.97853976 0.82071455 0.40402369 1.0 Zr Zr2 1 0.52146024 0.32071455 0.59597631 1.0 Zr Zr3 1 0.02146024 0.17928545 0.90402369 1.0 Zr Zr4 1 0.52146024 0.32071455 0.90402369 1.0 Zr Zr5 1 0.02146024 0.17928545 0.59597631 1.0 Zr Zr6 1 0.47853976 0.67928545 0.40402369 1.0 Zr Zr7 1 0.97853976 0.82071455 0.09597631 1.0 Ti Ti8 1 0.31824961 0.00572049 0.25000000 1.0 Ti Ti9 1 0.81824961 0.49427951 0.25000000 1.0 Ti Ti10 1 0.68175039 0.99427951 0.75000000 1.0 Ti Ti11 1 0.18175039 0.50572049 0.75000000 1.0 Ti Ti12 1 0.64634506 0.16360034 0.12258934 1.0 Ti Ti13 1 0.14634506 0.33639966 0.37741066 1.0 Ti Ti14 1 0.35365494 0.83639966 0.62258934 1.0 Ti Ti15 1 0.85365494 0.66360034 0.87741066 1.0 Ti Ti16 1 0.35365494 0.83639966 0.87741066 1.0 Ti Ti17 1 0.85365494 0.66360034 0.62258934 1.0 Ti Ti18 1 0.64634506 0.16360034 0.37741066 1.0 Ti Ti19 1 0.14634506 0.33639966 0.12258934 1.0 Ge Ge20 1 0.68256358 0.85993236 0.25000000 1.0 Ge Ge21 1 0.18256358 0.64006764 0.25000000 1.0 Ge Ge22 1 0.31743642 0.14006764 0.75000000 1.0 Ge Ge23 1 0.81743642 0.35993236 0.75000000 1.0 Ge Ge24 1 0.44697975 0.37602307 0.25000000 1.0 Ge Ge25 1 0.94697975 0.12397693 0.25000000 1.0 Ge Ge26 1 0.55302025 0.62397693 0.75000000 1.0 Ge Ge27 1 0.05302025 0.87602307 0.75000000 1.0 As As28 1 0.69833301 0.95963991 0.95722096 1.0 As As29 1 0.19833301 0.54036009 0.54277904 1.0 As As30 1 0.30166699 0.04036009 0.45722096 1.0 As As31 1 0.80166699 0.45963991 0.04277904 1.0 As As32 1 0.30166699 0.04036009 0.04277904 1.0 As As33 1 0.80166699 0.45963991 0.45722096 1.0 As As34 1 0.69833301 0.95963991 0.54277904 1.0 As As35 1 0.19833301 0.54036009 0.95722096 1.0