# generated using pymatgen data_Ba2Mo15Se19 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.94973318 _cell_length_b 9.94973318 _cell_length_c 20.22584738 _cell_angle_alpha 75.76108262 _cell_angle_beta 75.76108262 _cell_angle_gamma 59.99999244 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba2Mo15Se19 _chemical_formula_sum 'Ba4 Mo30 Se38' _cell_volume 1662.63514457 _cell_formula_units_Z 2 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 0.61511420 0.61511420 0.15465739 1.0 Ba Ba1 1 0.11511420 0.11511420 0.65465739 1.0 Ba Ba2 1 0.38488580 0.38488580 0.84534261 1.0 Ba Ba3 1 0.88488580 0.88488580 0.34534261 1.0 Mo Mo4 1 0.49987266 0.68437143 0.44189670 1.0 Mo Mo5 1 0.68437143 0.37385920 0.44189670 1.0 Mo Mo6 1 0.37385920 0.49987266 0.44189670 1.0 Mo Mo7 1 0.99987266 0.87385920 0.94189670 1.0 Mo Mo8 1 0.87385920 0.18437143 0.94189670 1.0 Mo Mo9 1 0.18437143 0.99987266 0.94189670 1.0 Mo Mo10 1 0.50012734 0.31562857 0.55810330 1.0 Mo Mo11 1 0.31562857 0.62614080 0.55810330 1.0 Mo Mo12 1 0.62614080 0.50012734 0.55810330 1.0 Mo Mo13 1 0.00012734 0.12614080 0.05810330 1.0 Mo Mo14 1 0.12614080 0.81562857 0.05810330 1.0 Mo Mo15 1 0.81562857 0.00012734 0.05810330 1.0 Mo Mo16 1 0.72199749 0.85851908 0.86757371 1.0 Mo Mo17 1 0.85851908 0.55190972 0.86757371 1.0 Mo Mo18 1 0.55190972 0.72199749 0.86757371 1.0 Mo Mo19 1 0.22199749 0.05190972 0.36757371 1.0 Mo Mo20 1 0.05190972 0.35851908 0.36757371 1.0 Mo Mo21 1 0.35851908 0.22199749 0.36757371 1.0 Mo Mo22 1 0.27800251 0.14148092 0.13242629 1.0 Mo Mo23 1 0.14148092 0.44809028 0.13242629 1.0 Mo Mo24 1 0.44809028 0.27800251 0.13242629 1.0 Mo Mo25 1 0.77800251 0.94809028 0.63242629 1.0 Mo Mo26 1 0.94809028 0.64148092 0.63242629 1.0 Mo Mo27 1 0.64148092 0.77800251 0.63242629 1.0 Mo Mo28 1 0.59322319 0.90677681 0.75000000 1.0 Mo Mo29 1 0.90677681 0.75000000 0.75000000 1.0 Mo Mo30 1 0.75000000 0.59322319 0.75000000 1.0 Mo Mo31 1 0.09322319 0.25000000 0.25000000 1.0 Mo Mo32 1 0.25000000 0.40677681 0.25000000 1.0 Mo Mo33 1 0.40677681 0.09322319 0.25000000 1.0 Se Se34 1 0.80005191 0.55613460 0.44877734 1.0 Se Se35 1 0.55613460 0.19503615 0.44877734 1.0 Se Se36 1 0.19503615 0.80005191 0.44877734 1.0 Se Se37 1 0.30005191 0.69503615 0.94877734 1.0 Se Se38 1 0.69503615 0.05613460 0.94877734 1.0 Se Se39 1 0.05613460 0.30005191 0.94877734 1.0 Se Se40 1 0.19994809 0.44386540 0.55122266 1.0 Se Se41 1 0.44386540 0.80496385 0.55122266 1.0 Se Se42 1 0.80496385 0.19994809 0.55122266 1.0 Se Se43 1 0.69994809 0.30496385 0.05122266 1.0 Se Se44 1 0.30496385 0.94386540 0.05122266 1.0 Se Se45 1 0.94386540 0.69994809 0.05122266 1.0 Se Se46 1 0.42215264 0.03134585 0.85858808 1.0 Se Se47 1 0.03134585 0.68791342 0.85858808 1.0 Se Se48 1 0.68791342 0.42215264 0.85858808 1.0 Se Se49 1 0.92215264 0.18791342 0.35858808 1.0 Se Se50 1 0.18791342 0.53134585 0.35858808 1.0 Se Se51 1 0.53134585 0.92215264 0.35858808 1.0 Se Se52 1 0.57784736 0.96865415 0.14141192 1.0 Se Se53 1 0.96865415 0.31208658 0.14141192 1.0 Se Se54 1 0.31208658 0.57784736 0.14141192 1.0 Se Se55 1 0.07784736 0.81208658 0.64141192 1.0 Se Se56 1 0.81208658 0.46865415 0.64141192 1.0 Se Se57 1 0.46865415 0.07784736 0.64141192 1.0 Se Se58 1 0.05418051 0.44581949 0.75000000 1.0 Se Se59 1 0.44581949 0.75000000 0.75000000 1.0 Se Se60 1 0.75000000 0.05418051 0.75000000 1.0 Se Se61 1 0.55418051 0.25000000 0.25000000 1.0 Se Se62 1 0.25000000 0.94581949 0.25000000 1.0 Se Se63 1 0.94581949 0.55418051 0.25000000 1.0 Se Se64 1 0.55452586 0.55452586 0.33642243 1.0 Se Se65 1 0.05452586 0.05452586 0.83642243 1.0 Se Se66 1 0.44547414 0.44547414 0.66357757 1.0 Se Se67 1 0.94547414 0.94547414 0.16357757 1.0 Se Se68 1 0.67557854 0.67557854 0.97326439 1.0 Se Se69 1 0.17557854 0.17557854 0.47326439 1.0 Se Se70 1 0.32442146 0.32442146 0.02673561 1.0 Se Se71 1 0.82442146 0.82442146 0.52673561 1.0