# generated using pymatgen data_Zr6Co17P12Ru _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.62138717 _cell_length_b 10.22139705 _cell_length_c 11.88008297 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr6Co17P12Ru _chemical_formula_sum 'Zr6 Co17 P12 Ru1' _cell_volume 439.74882817 _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 Zr Zr0 1 0.00000000 0.50000000 0.52975805 1.0 Zr Zr1 1 0.50000000 0.00000000 0.47311626 1.0 Zr Zr2 1 0.50000000 0.82178750 0.20819414 1.0 Zr Zr3 1 0.50000000 0.17821250 0.20819414 1.0 Zr Zr4 1 0.00000000 0.68006910 0.79113062 1.0 Zr Zr5 1 0.00000000 0.31993090 0.79113062 1.0 Co Co6 1 0.00000000 0.00000000 0.83854220 1.0 Co Co7 1 0.50000000 0.50000000 0.70348647 1.0 Co Co8 1 0.00000000 0.00000000 0.29685267 1.0 Co Co9 1 0.00000000 0.50000000 0.98695639 1.0 Co Co10 1 0.50000000 0.00000000 0.01313034 1.0 Co Co11 1 0.50000000 0.33218630 0.99091201 1.0 Co Co12 1 0.50000000 0.66781370 0.99091201 1.0 Co Co13 1 0.00000000 0.16715232 0.00511230 1.0 Co Co14 1 0.00000000 0.83284768 0.00511230 1.0 Co Co15 1 0.50000000 0.29989128 0.43251273 1.0 Co Co16 1 0.50000000 0.70010872 0.43251273 1.0 Co Co17 1 0.00000000 0.20066604 0.56750489 1.0 Co Co18 1 0.00000000 0.79933396 0.56750489 1.0 Co Co19 1 0.50000000 0.87702255 0.70777185 1.0 Co Co20 1 0.50000000 0.12297745 0.70777185 1.0 Co Co21 1 0.00000000 0.62440384 0.29379620 1.0 Co Co22 1 0.00000000 0.37559616 0.29379620 1.0 P P23 1 0.50000000 0.50000000 0.87892412 1.0 P P24 1 0.00000000 0.00000000 0.12021800 1.0 P P25 1 0.50000000 0.50000000 0.35576160 1.0 P P26 1 0.00000000 0.00000000 0.64902595 1.0 P P27 1 0.50000000 0.31531958 0.61694540 1.0 P P28 1 0.50000000 0.68468042 0.61694540 1.0 P P29 1 0.00000000 0.18331222 0.38377295 1.0 P P30 1 0.00000000 0.81668778 0.38377295 1.0 P P31 1 0.50000000 0.84582052 0.88947376 1.0 P P32 1 0.50000000 0.15417948 0.88947376 1.0 P P33 1 0.00000000 0.65818650 0.10951650 1.0 P P34 1 0.00000000 0.34181350 0.10951650 1.0 Ru Ru35 1 0.50000000 0.50000000 0.16094128 1.0