# generated using pymatgen data_CaSnS3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 16.05072377 _cell_length_b 16.05072377 _cell_length_c 16.18866693 _cell_angle_alpha 65.63586428 _cell_angle_beta 65.63586428 _cell_angle_gamma 25.54315541 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaSnS3 _chemical_formula_sum 'Ca12 Sn12 S36' _cell_volume 1629.52207449 _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 Ca Ca0 1 0.54367400 0.70276200 0.18807900 1.0 Ca Ca1 1 0.29723800 0.45632600 0.81192100 1.0 Ca Ca2 1 0.67741500 0.82091900 0.58730500 1.0 Ca Ca3 1 0.17908100 0.32258500 0.41269500 1.0 Ca Ca4 1 0.22715700 0.28469100 0.75578900 1.0 Ca Ca5 1 0.71530900 0.77284300 0.24421100 1.0 Ca Ca6 1 0.74858000 0.00395900 0.64218700 1.0 Ca Ca7 1 0.99604100 0.25142000 0.35781300 1.0 Ca Ca8 1 0.50792100 0.73179800 0.92356500 1.0 Ca Ca9 1 0.26820200 0.49207900 0.07643500 1.0 Ca Ca10 1 0.82631300 0.17368700 0.00000000 1.0 Ca Ca11 1 0.26879400 0.73120600 0.50000000 1.0 Sn Sn12 1 0.42189700 0.55163500 0.22336000 1.0 Sn Sn13 1 0.44836500 0.57810300 0.77664000 1.0 Sn Sn14 1 0.94837200 0.04946200 0.67842400 1.0 Sn Sn15 1 0.95053800 0.05162800 0.32157600 1.0 Sn Sn16 1 0.01373400 0.21366700 0.06588600 1.0 Sn Sn17 1 0.78633300 0.98626600 0.93411400 1.0 Sn Sn18 1 0.24047000 0.48097400 0.50940600 1.0 Sn Sn19 1 0.51902600 0.75953000 0.49059400 1.0 Sn Sn20 1 0.00074400 0.21115700 0.78152500 1.0 Sn Sn21 1 0.78884300 0.99925600 0.21847500 1.0 Sn Sn22 1 0.69943900 0.84367100 0.94139000 1.0 Sn Sn23 1 0.15632900 0.30056100 0.05861000 1.0 S S24 1 0.62818100 0.51443300 0.09413700 1.0 S S25 1 0.48556700 0.37181900 0.90586300 1.0 S S26 1 0.03871100 0.93758900 0.18334800 1.0 S S27 1 0.06241100 0.96128900 0.81665200 1.0 S S28 1 0.52275700 0.35776900 0.13688800 1.0 S S29 1 0.64223100 0.47724300 0.86311200 1.0 S S30 1 0.08011700 0.78889500 0.68386800 1.0 S S31 1 0.21110500 0.91988300 0.31613200 1.0 S S32 1 0.12942500 0.00116900 0.54727200 1.0 S S33 1 0.99883100 0.87057500 0.45272800 1.0 S S34 1 0.58424500 0.32870100 0.67209200 1.0 S S35 1 0.67129900 0.41575500 0.32790800 1.0 S S36 1 0.44958800 0.93451000 0.01716600 1.0 S S37 1 0.06549000 0.55041200 0.98283400 1.0 S S38 1 0.10633000 0.06189700 0.94677300 1.0 S S39 1 0.93810300 0.89367000 0.05322700 1.0 S S40 1 0.97101800 0.42284300 0.95412800 1.0 S S41 1 0.57715700 0.02898200 0.04587200 1.0 S S42 1 0.96962600 0.65711700 0.65519700 1.0 S S43 1 0.34288300 0.03037400 0.34480300 1.0 S S44 1 0.52391100 0.35330200 0.56243700 1.0 S S45 1 0.64669800 0.47608900 0.43756300 1.0 S S46 1 0.47477000 0.14887400 0.59132700 1.0 S S47 1 0.85112600 0.52523000 0.40867300 1.0 S S48 1 0.88424800 0.49841400 0.73370200 1.0 S S49 1 0.50158600 0.11575200 0.26629800 1.0 S S50 1 0.38976600 0.99847300 0.53561800 1.0 S S51 1 0.00152700 0.61023400 0.46438200 1.0 S S52 1 0.41165700 0.95770000 0.75837600 1.0 S S53 1 0.04230000 0.58834300 0.24162400 1.0 S S54 1 0.67834500 0.74250600 0.79696800 1.0 S S55 1 0.25749400 0.32165500 0.20303200 1.0 S S56 1 0.00014900 0.61972200 0.78779100 1.0 S S57 1 0.38027800 0.99985100 0.21220900 1.0 S S58 1 0.51561200 0.11185300 0.81400000 1.0 S S59 1 0.88814700 0.48438800 0.18600000 1.0