# generated using pymatgen data_Ba(SO4)5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.01629300 _cell_length_b 11.67402200 _cell_length_c 29.52512700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba(SO4)5 _chemical_formula_sum 'Ba4 S20 O80' _cell_volume 1729.00073282 _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 Ba Ba0 1 0.55190700 0.09983400 0.59621300 1.0 Ba Ba1 1 0.94809300 0.90016600 0.09621300 1.0 Ba Ba2 1 0.05190700 0.40016600 0.40378700 1.0 Ba Ba3 1 0.44809300 0.59983400 0.90378700 1.0 S S4 1 0.99901800 0.89336700 0.53341100 1.0 S S5 1 0.50098200 0.10663300 0.03341100 1.0 S S6 1 0.49901800 0.60663300 0.46658900 1.0 S S7 1 0.00098200 0.39336700 0.96658900 1.0 S S8 1 0.44087400 0.38821500 0.67753200 1.0 S S9 1 0.05912600 0.61178500 0.17753200 1.0 S S10 1 0.94087400 0.11178500 0.32246800 1.0 S S11 1 0.55912600 0.88821500 0.82246800 1.0 S S12 1 0.97483400 0.07416300 0.69929700 1.0 S S13 1 0.52516600 0.92583700 0.19929700 1.0 S S14 1 0.47483400 0.42583700 0.30070300 1.0 S S15 1 0.02516600 0.57416300 0.80070300 1.0 S S16 1 0.56807900 0.75934900 0.64465600 1.0 S S17 1 0.93192100 0.24065100 0.14465600 1.0 S S18 1 0.06807900 0.74065100 0.35534400 1.0 S S19 1 0.43192100 0.25934900 0.85534400 1.0 S S20 1 0.01225500 0.34919300 0.54557400 1.0 S S21 1 0.48774500 0.65080700 0.04557400 1.0 S S22 1 0.51225500 0.15080700 0.45442600 1.0 S S23 1 0.98774500 0.84919300 0.95442600 1.0 O O24 1 0.46246200 0.68342700 0.60836900 1.0 O O25 1 0.03753800 0.31657300 0.10836900 1.0 O O26 1 0.96246200 0.81657300 0.39163100 1.0 O O27 1 0.53753800 0.18342700 0.89163100 1.0 O O28 1 0.09743400 0.98108100 0.56570700 1.0 O O29 1 0.40256600 0.01891900 0.06570700 1.0 O O30 1 0.59743400 0.51891900 0.43429300 1.0 O O31 1 0.90256600 0.48108100 0.93429300 1.0 O O32 1 0.08549100 0.10156100 0.65412700 1.0 O O33 1 0.41450900 0.89843900 0.15412700 1.0 O O34 1 0.58549100 0.39843900 0.34587300 1.0 O O35 1 0.91450900 0.60156100 0.84587300 1.0 O O36 1 0.55364100 0.29905200 0.64800300 1.0 O O37 1 0.94635900 0.70094800 0.14800300 1.0 O O38 1 0.05364100 0.20094800 0.35199700 1.0 O O39 1 0.44635900 0.79905200 0.85199700 1.0 O O40 1 0.42262400 0.73094100 0.68709100 1.0 O O41 1 0.07737600 0.26905900 0.18709100 1.0 O O42 1 0.92262400 0.76905900 0.31290900 1.0 O O43 1 0.57737600 0.23094100 0.81290900 1.0 O O44 1 0.12142200 0.90849100 0.48804300 1.0 O O45 1 0.37857800 0.09150900 0.98804300 1.0 O O46 1 0.62142200 0.59150900 0.51195700 1.0 O O47 1 0.87857800 0.40849100 0.01195700 1.0 O O48 1 0.62902800 0.48466500 0.68351400 1.0 O O49 1 0.87097200 0.51533500 0.18351400 1.0 O O50 1 0.12902800 0.01533500 0.31648600 1.0 O O51 1 0.37097200 0.98466500 0.81648600 1.0 O O52 1 0.53027700 0.88002300 0.63164300 1.0 O O53 1 0.96972300 0.11997700 0.13164300 1.0 O O54 1 0.03027700 0.61997700 0.36835700 1.0 O O55 1 0.46972300 0.38002300 0.86835700 1.0 O O56 1 0.59896100 0.14327200 0.50200400 1.0 O O57 1 0.90103900 0.85672800 0.00200400 1.0 O O58 1 0.09896100 0.35672800 0.49799600 1.0 O O59 1 0.40103900 0.64327200 0.99799600 1.0 O O60 1 0.10374900 0.24235500 0.56701400 1.0 O O61 1 0.39625100 0.75764500 0.06701400 1.0 O O62 1 0.60374900 0.25764500 0.43298600 1.0 O O63 1 0.89625100 0.74235500 0.93298600 1.0 O O64 1 0.71650700 0.36037300 0.54961400 1.0 O O65 1 0.78349300 0.63962700 0.04961400 1.0 O O66 1 0.21650700 0.13962700 0.45038600 1.0 O O67 1 0.28349300 0.86037300 0.95038600 1.0 O O68 1 0.70550900 0.89667100 0.53152300 1.0 O O69 1 0.79449100 0.10332900 0.03152300 1.0 O O70 1 0.20550900 0.60332900 0.46847700 1.0 O O71 1 0.29449100 0.39667100 0.96847700 1.0 O O72 1 0.18647300 0.43339300 0.65812900 1.0 O O73 1 0.31352700 0.56660700 0.15812900 1.0 O O74 1 0.68647300 0.06660700 0.34187100 1.0 O O75 1 0.81352700 0.93339300 0.84187100 1.0 O O76 1 0.10175700 0.97174000 0.71986600 1.0 O O77 1 0.39824300 0.02826000 0.21986600 1.0 O O78 1 0.60175700 0.52826000 0.28013400 1.0 O O79 1 0.89824300 0.47174000 0.78013400 1.0 O O80 1 0.37128000 0.34154000 0.72293600 1.0 O O81 1 0.12872000 0.65846000 0.22293600 1.0 O O82 1 0.87128000 0.15846000 0.27706400 1.0 O O83 1 0.62872000 0.84154000 0.77706400 1.0 O O84 1 0.68265600 0.06099300 0.69599600 1.0 O O85 1 0.81734400 0.93900700 0.19599600 1.0 O O86 1 0.18265600 0.43900700 0.30400400 1.0 O O87 1 0.31734400 0.56099300 0.80400400 1.0 O O88 1 0.11246300 0.45257900 0.57043100 1.0 O O89 1 0.38753700 0.54742100 0.07043100 1.0 O O90 1 0.61246300 0.04742100 0.42956900 1.0 O O91 1 0.88753700 0.95257900 0.92956900 1.0 O O92 1 0.08690900 0.77628300 0.54720100 1.0 O O93 1 0.41309100 0.22371700 0.04720100 1.0 O O94 1 0.58690900 0.72371700 0.45279900 1.0 O O95 1 0.91309100 0.27628300 0.95279900 1.0 O O96 1 0.85239100 0.73285000 0.65276000 1.0 O O97 1 0.64760900 0.26715000 0.15276000 1.0 O O98 1 0.35239100 0.76715000 0.34724000 1.0 O O99 1 0.14760900 0.23285000 0.84724000 1.0 O O100 1 0.03618000 0.16726200 0.73261800 1.0 O O101 1 0.46382000 0.83273800 0.23261800 1.0 O O102 1 0.53618000 0.33273800 0.26738200 1.0 O O103 1 0.96382000 0.66726200 0.76738200 1.0