# generated using pymatgen data_CeTmS3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.93317325 _cell_length_b 16.37900100 _cell_length_c 21.10535562 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CeTmS3 _chemical_formula_sum 'Ce12 Tm12 S36' _cell_volume 1359.63758215 _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 0.66991407 0.91276197 1.0 Ce Ce1 1 0.25000000 0.66311077 0.25497530 1.0 Ce Ce2 1 0.25000000 0.16311077 0.24502470 1.0 Ce Ce3 1 0.25000000 0.33008593 0.08723803 1.0 Ce Ce4 1 0.75000000 0.83688923 0.75497530 1.0 Ce Ce5 1 0.25000000 0.83008593 0.41276197 1.0 Ce Ce6 1 0.75000000 0.80415659 0.07798574 1.0 Ce Ce7 1 0.75000000 0.30415659 0.42201426 1.0 Ce Ce8 1 0.75000000 0.33688923 0.74502470 1.0 Ce Ce9 1 0.25000000 0.69584341 0.57798574 1.0 Ce Ce10 1 0.75000000 0.16991407 0.58723803 1.0 Ce Ce11 1 0.25000000 0.19584341 0.92201426 1.0 Tm Tm12 1 0.25000000 0.56616586 0.07941081 1.0 Tm Tm13 1 0.25000000 0.09546960 0.75109963 1.0 Tm Tm14 1 0.25000000 0.59546960 0.74890037 1.0 Tm Tm15 1 0.75000000 0.05568215 0.06974834 1.0 Tm Tm16 1 0.75000000 0.40453040 0.25109963 1.0 Tm Tm17 1 0.75000000 0.90453040 0.24890037 1.0 Tm Tm18 1 0.75000000 0.43383414 0.92058919 1.0 Tm Tm19 1 0.75000000 0.93383414 0.57941081 1.0 Tm Tm20 1 0.25000000 0.94431785 0.93025166 1.0 Tm Tm21 1 0.25000000 0.06616586 0.42058919 1.0 Tm Tm22 1 0.75000000 0.55568215 0.43025166 1.0 Tm Tm23 1 0.25000000 0.44431785 0.56974834 1.0 S S24 1 0.25000000 0.44610002 0.69484962 1.0 S S25 1 0.75000000 0.17863547 0.81686733 1.0 S S26 1 0.25000000 0.96186156 0.31836621 1.0 S S27 1 0.75000000 0.55389998 0.30515038 1.0 S S28 1 0.75000000 0.06086965 0.94107015 1.0 S S29 1 0.75000000 0.03813844 0.68163379 1.0 S S30 1 0.75000000 0.64693144 0.14917198 1.0 S S31 1 0.25000000 0.94610002 0.80515038 1.0 S S32 1 0.75000000 0.34022133 0.56430584 1.0 S S33 1 0.25000000 0.54502752 0.94758406 1.0 S S34 1 0.25000000 0.46186156 0.18163379 1.0 S S35 1 0.25000000 0.15977867 0.06430584 1.0 S S36 1 0.25000000 0.85306856 0.64917198 1.0 S S37 1 0.75000000 0.14693144 0.35082802 1.0 S S38 1 0.25000000 0.82136453 0.18313267 1.0 S S39 1 0.25000000 0.72977752 0.82187917 1.0 S S40 1 0.25000000 0.35306856 0.85082802 1.0 S S41 1 0.75000000 0.05389998 0.19484962 1.0 S S42 1 0.75000000 0.53813844 0.81836621 1.0 S S43 1 0.25000000 0.71020531 0.01622645 1.0 S S44 1 0.75000000 0.67863547 0.68313267 1.0 S S45 1 0.75000000 0.28979469 0.98377355 1.0 S S46 1 0.25000000 0.04502752 0.55241594 1.0 S S47 1 0.25000000 0.21020531 0.48377355 1.0 S S48 1 0.25000000 0.65977867 0.43569416 1.0 S S49 1 0.75000000 0.78979469 0.51622645 1.0 S S50 1 0.75000000 0.56086965 0.55892985 1.0 S S51 1 0.25000000 0.93913035 0.05892985 1.0 S S52 1 0.75000000 0.77022248 0.32187917 1.0 S S53 1 0.75000000 0.27022248 0.17812083 1.0 S S54 1 0.25000000 0.32136453 0.31686733 1.0 S S55 1 0.25000000 0.22977752 0.67812083 1.0 S S56 1 0.25000000 0.43913035 0.44107015 1.0 S S57 1 0.75000000 0.84022133 0.93569416 1.0 S S58 1 0.75000000 0.45497248 0.05241594 1.0 S S59 1 0.75000000 0.95497248 0.44758406 1.0