# generated using pymatgen data_Zr6FeS2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.45801563 _cell_length_b 12.78230312 _cell_length_c 15.60164228 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr6FeS2 _chemical_formula_sum 'Zr24 Fe4 S8' _cell_volume 689.61449311 _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 -0.00000000 0.02430565 0.10595177 1.0 Zr Zr1 1 -0.00000000 0.97569435 0.89404823 1.0 Zr Zr2 1 0.50000000 0.47569435 0.60595177 1.0 Zr Zr3 1 0.50000000 0.52430565 0.39404823 1.0 Zr Zr4 1 -0.00000000 0.41228909 0.24891384 1.0 Zr Zr5 1 0.00000000 0.58771091 0.75108616 1.0 Zr Zr6 1 0.50000000 0.08771091 0.74891384 1.0 Zr Zr7 1 0.50000000 0.91228909 0.25108616 1.0 Zr Zr8 1 -0.00000000 0.08776981 0.57857698 1.0 Zr Zr9 1 0.00000000 0.91223019 0.42142302 1.0 Zr Zr10 1 0.50000000 0.41223019 0.07857698 1.0 Zr Zr11 1 0.50000000 0.58776981 0.92142302 1.0 Zr Zr12 1 -0.00000000 0.33417137 0.48231592 1.0 Zr Zr13 1 -0.00000000 0.66582863 0.51768408 1.0 Zr Zr14 1 0.50000000 0.16582863 0.98231592 1.0 Zr Zr15 1 0.50000000 0.83417137 0.01768408 1.0 Zr Zr16 1 -0.00000000 0.69449968 0.29302000 1.0 Zr Zr17 1 -0.00000000 0.30550032 0.70698000 1.0 Zr Zr18 1 0.50000000 0.80550032 0.79302000 1.0 Zr Zr19 1 0.50000000 0.19449968 0.20698000 1.0 Zr Zr20 1 0.00000000 0.62068902 0.08674399 1.0 Zr Zr21 1 -0.00000000 0.37931098 0.91325601 1.0 Zr Zr22 1 0.50000000 0.87931098 0.58674399 1.0 Zr Zr23 1 0.50000000 0.12068902 0.41325601 1.0 Fe Fe24 1 -0.00000000 0.25911538 0.09045765 1.0 Fe Fe25 1 0.00000000 0.74088462 0.90954235 1.0 Fe Fe26 1 0.50000000 0.24088462 0.59045765 1.0 Fe Fe27 1 0.50000000 0.75911538 0.40954235 1.0 S S28 1 -0.00000000 0.06327272 0.28795074 1.0 S S29 1 0.00000000 0.93672728 0.71204926 1.0 S S30 1 0.50000000 0.43672728 0.78795074 1.0 S S31 1 0.50000000 0.56327272 0.21204926 1.0 S S32 1 0.00000000 0.81282741 0.15147965 1.0 S S33 1 -0.00000000 0.18717259 0.84852035 1.0 S S34 1 0.50000000 0.68717259 0.65147965 1.0 S S35 1 0.50000000 0.31282741 0.34852035 1.0