# generated using pymatgen data_CaSnS3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 12.32244500 _cell_length_b 13.00183032 _cell_length_c 17.19045021 _cell_angle_alpha 100.89577021 _cell_angle_beta 86.54603308 _cell_angle_gamma 114.51282350 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaSnS3 _chemical_formula_sum 'Ca18 Sn18 S54' _cell_volume 2460.23574388 _cell_formula_units_Z 18 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 0.44393800 0.89452400 0.11209500 1.0 Ca Ca1 1 0.55606200 0.10547600 0.88790500 1.0 Ca Ca2 1 0.68189200 0.89285800 0.74873500 1.0 Ca Ca3 1 0.31810800 0.10714200 0.25126500 1.0 Ca Ca4 1 0.03618200 0.82163600 0.36290400 1.0 Ca Ca5 1 0.96381800 0.17836400 0.63709600 1.0 Ca Ca6 1 0.38102900 0.37181800 0.04374200 1.0 Ca Ca7 1 0.61897100 0.62818200 0.95625800 1.0 Ca Ca8 1 0.76617800 0.44614300 0.75284900 1.0 Ca Ca9 1 0.23382200 0.55385700 0.24715100 1.0 Ca Ca10 1 0.09762300 0.37932700 0.46892600 1.0 Ca Ca11 1 0.90237700 0.62067300 0.53107400 1.0 Ca Ca12 1 0.22090700 0.00987700 0.99860100 1.0 Ca Ca13 1 0.77909300 0.99012300 0.00139900 1.0 Ca Ca14 1 0.51629500 0.04535800 0.62826200 1.0 Ca Ca15 1 0.48370500 0.95464200 0.37173800 1.0 Ca Ca16 1 0.91236600 0.07737000 0.30309900 1.0 Ca Ca17 1 0.08763400 0.92263000 0.69690100 1.0 Sn Sn18 1 0.43166600 0.24248600 0.77407600 1.0 Sn Sn19 1 0.56833400 0.75751400 0.22592400 1.0 Sn Sn20 1 0.74987200 0.28699600 0.48847800 1.0 Sn Sn21 1 0.25012800 0.71300400 0.51152200 1.0 Sn Sn22 1 0.01161500 0.29388500 0.11724700 1.0 Sn Sn23 1 0.98838500 0.70611500 0.88275300 1.0 Sn Sn24 1 0.16677100 0.46801400 0.93924100 1.0 Sn Sn25 1 0.83322900 0.53198600 0.06075900 1.0 Sn Sn26 1 0.51704000 0.44466900 0.60729100 1.0 Sn Sn27 1 0.48296000 0.55533100 0.39270900 1.0 Sn Sn28 1 0.85760500 0.52018900 0.31212200 1.0 Sn Sn29 1 0.14239500 0.47981100 0.68787800 1.0 Sn Sn30 1 0.31598000 0.79951800 0.83110200 1.0 Sn Sn31 1 0.68402000 0.20048200 0.16889800 1.0 Sn Sn32 1 0.71828000 0.85283300 0.51067300 1.0 Sn Sn33 1 0.28172000 0.14716700 0.48932700 1.0 Sn Sn34 1 0.00371400 0.78097100 0.12486400 1.0 Sn Sn35 1 0.99628600 0.21902900 0.87513600 1.0 S S36 1 0.62108300 0.22081000 0.75850900 1.0 S S37 1 0.37891700 0.77919000 0.24149100 1.0 S S38 1 0.88273100 0.19149900 0.47925600 1.0 S S39 1 0.11726900 0.80850100 0.52074400 1.0 S S40 1 0.25129800 0.21723400 0.14700900 1.0 S S41 1 0.74870200 0.78276600 0.85299100 1.0 S S42 1 0.38495600 0.20453200 0.90856200 1.0 S S43 1 0.61504400 0.79546800 0.09143800 1.0 S S44 1 0.73690400 0.44025900 0.59309100 1.0 S S45 1 0.26309600 0.55974100 0.40690900 1.0 S S46 1 0.83388800 0.11693000 0.16267200 1.0 S S47 1 0.16611200 0.88307000 0.83732800 1.0 S S48 1 0.31347600 0.09864900 0.66291800 1.0 S S49 1 0.68652400 0.90135100 0.33708200 1.0 S S50 1 0.54706300 0.15613100 0.48578000 1.0 S S51 1 0.45293700 0.84386900 0.51422000 1.0 S S52 1 0.08300900 0.32175800 0.25167400 1.0 S S53 1 0.91699100 0.67824200 0.74832600 1.0 S S54 1 0.14326800 0.65410900 0.94097300 1.0 S S55 1 0.85673200 0.34589100 0.05902700 1.0 S S56 1 0.62039000 0.68014700 0.63762600 1.0 S S57 1 0.37961000 0.31985300 0.36237400 1.0 S S58 1 0.80292800 0.65517200 0.40107500 1.0 S S59 1 0.19707200 0.34482800 0.59892500 1.0 S S60 1 0.37153100 0.49120200 0.92579900 1.0 S S61 1 0.62846900 0.50879800 0.07420100 1.0 S S62 1 0.51981800 0.44685900 0.75792200 1.0 S S63 1 0.48018200 0.55314100 0.24207800 1.0 S S64 1 0.04273500 0.62926000 0.25430600 1.0 S S65 1 0.95726500 0.37074000 0.74569400 1.0 S S66 1 0.19087500 0.46275200 0.08322800 1.0 S S67 1 0.80912500 0.53724800 0.91677200 1.0 S S68 1 0.31848600 0.61375400 0.76449700 1.0 S S69 1 0.68151400 0.38624600 0.23550300 1.0 S S70 1 0.90205600 0.42196000 0.40816000 1.0 S S71 1 0.09794400 0.57804000 0.59184000 1.0 S S72 1 0.40063100 0.91367200 0.95758200 1.0 S S73 1 0.59936900 0.08632800 0.04241800 1.0 S S74 1 0.72985100 0.01445900 0.62414000 1.0 S S75 1 0.27014900 0.98554100 0.37586000 1.0 S S76 1 0.92412200 0.86379900 0.23844200 1.0 S S77 1 0.07587800 0.13620100 0.76155800 1.0 S S78 1 0.46902600 0.92279700 0.75342800 1.0 S S79 1 0.53097400 0.07720300 0.24657200 1.0 S S80 1 0.94000800 0.96756300 0.45212000 1.0 S S81 1 0.05999200 0.03243700 0.54788000 1.0 S S82 1 0.21584200 0.90209200 0.13189600 1.0 S S83 1 0.78415800 0.09790800 0.86810400 1.0 S S84 1 0.59926600 0.80982200 0.89587100 1.0 S S85 1 0.40073400 0.19017800 0.10412900 1.0 S S86 1 0.80215000 0.77069900 0.61674600 1.0 S S87 1 0.19785000 0.22930100 0.38325400 1.0 S S88 1 0.96624300 0.84763900 0.00088900 1.0 S S89 1 0.03375700 0.15236100 0.99911100 1.0