# generated using pymatgen data_Cs5Mo21Se23 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.88780001 _cell_length_b 9.88780001 _cell_length_c 30.19939600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000007 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cs5Mo21Se23 _chemical_formula_sum 'Cs10 Mo42 Se46' _cell_volume 2556.98532814 _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 Cs Cs0 1 0.66666700 0.33333300 0.33283300 1.0 Cs Cs1 1 0.00000000 0.00000000 0.75000000 1.0 Cs Cs2 1 0.66666700 0.33333300 0.16716700 1.0 Cs Cs3 1 0.00000000 0.00000000 0.09348200 1.0 Cs Cs4 1 0.33333300 0.66666700 0.66716700 1.0 Cs Cs5 1 0.00000000 0.00000000 0.90651800 1.0 Cs Cs6 1 0.00000000 0.00000000 0.59348200 1.0 Cs Cs7 1 0.00000000 0.00000000 0.40651800 1.0 Cs Cs8 1 0.00000000 0.00000000 0.25000000 1.0 Cs Cs9 1 0.33333300 0.66666700 0.83283300 1.0 Mo Mo10 1 0.49825200 0.68729800 0.25000000 1.0 Mo Mo11 1 0.16851000 0.64656300 0.17480900 1.0 Mo Mo12 1 0.83149000 0.35343700 0.82519100 1.0 Mo Mo13 1 0.50174800 0.31270200 0.75000000 1.0 Mo Mo14 1 0.64620500 0.47746900 0.97603100 1.0 Mo Mo15 1 0.52194700 0.16851000 0.82519100 1.0 Mo Mo16 1 0.47805300 0.83149000 0.17480900 1.0 Mo Mo17 1 0.50191200 0.31580100 0.89997500 1.0 Mo Mo18 1 0.64656300 0.47805300 0.67480900 1.0 Mo Mo19 1 0.81095500 0.49825200 0.75000000 1.0 Mo Mo20 1 0.35343700 0.52194700 0.32519100 1.0 Mo Mo21 1 0.18904500 0.50174800 0.25000000 1.0 Mo Mo22 1 0.35379500 0.52253100 0.02396900 1.0 Mo Mo23 1 0.68419900 0.18611100 0.89997500 1.0 Mo Mo24 1 0.16873600 0.64620500 0.47603100 1.0 Mo Mo25 1 0.52253100 0.16873600 0.52396900 1.0 Mo Mo26 1 0.18611100 0.50191200 0.10002500 1.0 Mo Mo27 1 0.64656300 0.47805300 0.82519100 1.0 Mo Mo28 1 0.50191200 0.31580100 0.60002500 1.0 Mo Mo29 1 0.31580100 0.81388900 0.10002500 1.0 Mo Mo30 1 0.52194700 0.16851000 0.67480900 1.0 Mo Mo31 1 0.64620500 0.47746900 0.52396900 1.0 Mo Mo32 1 0.68419900 0.18611100 0.60002500 1.0 Mo Mo33 1 0.18611100 0.50191200 0.39997500 1.0 Mo Mo34 1 0.68729800 0.18904500 0.75000000 1.0 Mo Mo35 1 0.83149000 0.35343700 0.67480900 1.0 Mo Mo36 1 0.35343700 0.52194700 0.17480900 1.0 Mo Mo37 1 0.35379500 0.52253100 0.47603100 1.0 Mo Mo38 1 0.47746900 0.83126400 0.02396900 1.0 Mo Mo39 1 0.81388900 0.49808800 0.89997500 1.0 Mo Mo40 1 0.83126400 0.35379500 0.97603100 1.0 Mo Mo41 1 0.49808800 0.68419900 0.39997500 1.0 Mo Mo42 1 0.83126400 0.35379500 0.52396900 1.0 Mo Mo43 1 0.31580100 0.81388900 0.39997500 1.0 Mo Mo44 1 0.81388900 0.49808800 0.60002500 1.0 Mo Mo45 1 0.16851000 0.64656300 0.32519100 1.0 Mo Mo46 1 0.31270200 0.81095500 0.25000000 1.0 Mo Mo47 1 0.49808800 0.68419900 0.10002500 1.0 Mo Mo48 1 0.52253100 0.16873600 0.97603100 1.0 Mo Mo49 1 0.47746900 0.83126400 0.47603100 1.0 Mo Mo50 1 0.47805300 0.83149000 0.32519100 1.0 Mo Mo51 1 0.16873600 0.64620500 0.02396900 1.0 Se Se52 1 0.70340200 0.04662300 0.52914100 1.0 Se Se53 1 0.01208100 0.63081800 0.09915000 1.0 Se Se54 1 0.29659800 0.95337700 0.02914100 1.0 Se Se55 1 0.62353300 0.61759900 0.75000000 1.0 Se Se56 1 0.70842100 0.04830100 0.82476000 1.0 Se Se57 1 0.66666700 0.33333300 0.04315400 1.0 Se Se58 1 0.01208100 0.63081800 0.40085000 1.0 Se Se59 1 0.98791900 0.36918200 0.90085000 1.0 Se Se60 1 0.63081800 0.61873700 0.90085000 1.0 Se Se61 1 0.33333300 0.66666700 0.95684600 1.0 Se Se62 1 0.38240100 0.00593400 0.75000000 1.0 Se Se63 1 0.95169900 0.66012100 0.82476000 1.0 Se Se64 1 0.99406600 0.37646700 0.75000000 1.0 Se Se65 1 0.04662300 0.34322100 0.02914100 1.0 Se Se66 1 0.36918200 0.38126300 0.09915000 1.0 Se Se67 1 0.04830100 0.33987900 0.17524000 1.0 Se Se68 1 0.95169900 0.66012100 0.67524000 1.0 Se Se69 1 0.33333300 0.66666700 0.54315400 1.0 Se Se70 1 0.29157900 0.95169900 0.17524000 1.0 Se Se71 1 0.29157900 0.95169900 0.32476000 1.0 Se Se72 1 0.29659800 0.95337700 0.47085900 1.0 Se Se73 1 0.98791900 0.36918200 0.59915000 1.0 Se Se74 1 0.63081800 0.61873700 0.59915000 1.0 Se Se75 1 0.70340200 0.04662300 0.97085900 1.0 Se Se76 1 0.61873700 0.98791900 0.09915000 1.0 Se Se77 1 0.04830100 0.33987900 0.32476000 1.0 Se Se78 1 0.38126300 0.01208100 0.59915000 1.0 Se Se79 1 0.00593400 0.62353300 0.25000000 1.0 Se Se80 1 0.65677900 0.70340200 0.02914100 1.0 Se Se81 1 0.61873700 0.98791900 0.40085000 1.0 Se Se82 1 0.34322100 0.29659800 0.97085900 1.0 Se Se83 1 0.95337700 0.65677900 0.97085900 1.0 Se Se84 1 0.37646700 0.38240100 0.25000000 1.0 Se Se85 1 0.36918200 0.38126300 0.40085000 1.0 Se Se86 1 0.61759900 0.99406600 0.25000000 1.0 Se Se87 1 0.33987900 0.29157900 0.82476000 1.0 Se Se88 1 0.66012100 0.70842100 0.17524000 1.0 Se Se89 1 0.33987900 0.29157900 0.67524000 1.0 Se Se90 1 0.66012100 0.70842100 0.32476000 1.0 Se Se91 1 0.70842100 0.04830100 0.67524000 1.0 Se Se92 1 0.04662300 0.34322100 0.47085900 1.0 Se Se93 1 0.65677900 0.70340200 0.47085900 1.0 Se Se94 1 0.95337700 0.65677900 0.52914100 1.0 Se Se95 1 0.34322100 0.29659800 0.52914100 1.0 Se Se96 1 0.38126300 0.01208100 0.90085000 1.0 Se Se97 1 0.66666700 0.33333300 0.45684600 1.0