# generated using pymatgen data_Zr6P2Se _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.64746231 _cell_length_b 12.57770574 _cell_length_c 15.40264757 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr6P2Se _chemical_formula_sum 'Zr24 P8 Se4' _cell_volume 706.62275905 _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 0.83943994 0.98636819 1.0 Zr Zr1 1 0.00000000 0.16056006 0.01363181 1.0 Zr Zr2 1 0.50000000 0.33943994 0.51363181 1.0 Zr Zr3 1 0.50000000 0.66056006 0.48636819 1.0 Zr Zr4 1 0.00000000 0.90820096 0.74320178 1.0 Zr Zr5 1 0.00000000 0.09179904 0.25679822 1.0 Zr Zr6 1 0.50000000 0.40820096 0.75679822 1.0 Zr Zr7 1 0.50000000 0.59179904 0.24320178 1.0 Zr Zr8 1 0.00000000 0.40649576 0.92239346 1.0 Zr Zr9 1 0.00000000 0.59350424 0.07760654 1.0 Zr Zr10 1 0.50000000 0.90649576 0.57760654 1.0 Zr Zr11 1 0.50000000 0.09350424 0.42239346 1.0 Zr Zr12 1 0.00000000 0.52857866 0.60981920 1.0 Zr Zr13 1 0.00000000 0.47142134 0.39018080 1.0 Zr Zr14 1 0.50000000 0.02857866 0.89018080 1.0 Zr Zr15 1 0.50000000 0.97142134 0.10981920 1.0 Zr Zr16 1 0.00000000 0.18315948 0.78909980 1.0 Zr Zr17 1 0.00000000 0.81684052 0.21090020 1.0 Zr Zr18 1 0.50000000 0.68315948 0.71090020 1.0 Zr Zr19 1 0.50000000 0.31684052 0.28909980 1.0 Zr Zr20 1 0.00000000 0.11211404 0.58275922 1.0 Zr Zr21 1 0.00000000 0.88788596 0.41724078 1.0 Zr Zr22 1 0.50000000 0.61211404 0.91724078 1.0 Zr Zr23 1 0.50000000 0.38788596 0.08275922 1.0 P P24 1 0.00000000 0.55679979 0.79246615 1.0 P P25 1 0.00000000 0.44320021 0.20753385 1.0 P P26 1 0.50000000 0.05679979 0.70753385 1.0 P P27 1 0.50000000 0.94320021 0.29246615 1.0 P P28 1 0.00000000 0.75305085 0.59507961 1.0 P P29 1 0.00000000 0.24694915 0.40492039 1.0 P P30 1 0.50000000 0.25305085 0.90492039 1.0 P P31 1 0.50000000 0.74694915 0.09507961 1.0 Se Se32 1 0.00000000 0.31158231 0.64773059 1.0 Se Se33 1 0.00000000 0.68841769 0.35226941 1.0 Se Se34 1 0.50000000 0.81158231 0.85226941 1.0 Se Se35 1 0.50000000 0.18841769 0.14773059 1.0