# generated using pymatgen data_CeErS3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.95232435 _cell_length_b 16.46592656 _cell_length_c 21.16864609 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CeErS3 _chemical_formula_sum 'Ce12 Er12 S36' _cell_volume 1377.62759760 _cell_formula_units_Z 12 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 Ce Ce0 1 0.75000000 0.33643389 0.74525938 1.0 Ce Ce1 1 0.75000000 0.83643389 0.75474062 1.0 Ce Ce2 1 0.75000000 0.67021309 0.91290844 1.0 Ce Ce3 1 0.25000000 0.69572633 0.57809061 1.0 Ce Ce4 1 0.25000000 0.19572633 0.92190939 1.0 Ce Ce5 1 0.75000000 0.30427367 0.42190939 1.0 Ce Ce6 1 0.75000000 0.80427367 0.07809061 1.0 Ce Ce7 1 0.25000000 0.16356611 0.24525938 1.0 Ce Ce8 1 0.75000000 0.17021309 0.58709156 1.0 Ce Ce9 1 0.25000000 0.66356611 0.25474062 1.0 Ce Ce10 1 0.25000000 0.32978691 0.08709156 1.0 Ce Ce11 1 0.25000000 0.82978691 0.41290844 1.0 Er Er12 1 0.75000000 0.05575284 0.06991929 1.0 Er Er13 1 0.25000000 0.06614504 0.42088458 1.0 Er Er14 1 0.25000000 0.44424716 0.56991929 1.0 Er Er15 1 0.75000000 0.93385496 0.57911542 1.0 Er Er16 1 0.25000000 0.59521488 0.74847719 1.0 Er Er17 1 0.75000000 0.43385496 0.92088458 1.0 Er Er18 1 0.75000000 0.40478512 0.25152281 1.0 Er Er19 1 0.25000000 0.94424716 0.93008071 1.0 Er Er20 1 0.75000000 0.55575284 0.43008071 1.0 Er Er21 1 0.75000000 0.90478512 0.24847719 1.0 Er Er22 1 0.25000000 0.56614504 0.07911542 1.0 Er Er23 1 0.25000000 0.09521488 0.75152281 1.0 S S24 1 0.25000000 0.96167829 0.31821403 1.0 S S25 1 0.75000000 0.28949896 0.98400419 1.0 S S26 1 0.25000000 0.93868214 0.05916844 1.0 S S27 1 0.25000000 0.94478532 0.80460054 1.0 S S28 1 0.25000000 0.54530156 0.94725957 1.0 S S29 1 0.75000000 0.27070323 0.17800059 1.0 S S30 1 0.75000000 0.84001340 0.93557672 1.0 S S31 1 0.75000000 0.45469844 0.05274043 1.0 S S32 1 0.75000000 0.67983192 0.68261228 1.0 S S33 1 0.25000000 0.21050104 0.48400419 1.0 S S34 1 0.75000000 0.05521468 0.19539946 1.0 S S35 1 0.25000000 0.04530156 0.55274043 1.0 S S36 1 0.75000000 0.14698900 0.35091083 1.0 S S37 1 0.75000000 0.06131786 0.94083156 1.0 S S38 1 0.25000000 0.71050104 0.01599581 1.0 S S39 1 0.75000000 0.78949896 0.51599581 1.0 S S40 1 0.75000000 0.55521468 0.30460054 1.0 S S41 1 0.25000000 0.44478532 0.69539946 1.0 S S42 1 0.25000000 0.46167829 0.18178597 1.0 S S43 1 0.25000000 0.22929677 0.67800059 1.0 S S44 1 0.25000000 0.72929677 0.82199941 1.0 S S45 1 0.25000000 0.85301100 0.64908917 1.0 S S46 1 0.25000000 0.15998660 0.06442328 1.0 S S47 1 0.75000000 0.64698900 0.14908917 1.0 S S48 1 0.25000000 0.32016808 0.31738772 1.0 S S49 1 0.75000000 0.77070323 0.32199941 1.0 S S50 1 0.25000000 0.82016808 0.18261228 1.0 S S51 1 0.75000000 0.34001340 0.56442328 1.0 S S52 1 0.75000000 0.03832171 0.68178597 1.0 S S53 1 0.25000000 0.65998660 0.43557672 1.0 S S54 1 0.75000000 0.95469844 0.44725957 1.0 S S55 1 0.25000000 0.43868214 0.44083156 1.0 S S56 1 0.75000000 0.53832171 0.81821403 1.0 S S57 1 0.75000000 0.17983192 0.81738772 1.0 S S58 1 0.75000000 0.56131786 0.55916844 1.0 S S59 1 0.25000000 0.35301100 0.85091083 1.0