# generated using pymatgen data_Th6Mn23H16 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.88920100 _cell_length_b 8.88920100 _cell_length_c 12.82242800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Th6Mn23H16 _chemical_formula_sum 'Th12 Mn46 H32' _cell_volume 1013.20126189 _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 Th Th0 1 0.50000000 0.50000000 0.28921700 1.0 Th Th1 1 0.00000000 0.00000000 0.78921700 1.0 Th Th2 1 0.50000000 0.50000000 0.71078300 1.0 Th Th3 1 0.00000000 0.00000000 0.21078300 1.0 Th Th4 1 0.27362000 0.72638000 0.50000000 1.0 Th Th5 1 0.72638000 0.27362000 0.50000000 1.0 Th Th6 1 0.22638000 0.22638000 0.00000000 1.0 Th Th7 1 0.77362000 0.77362000 0.00000000 1.0 Th Th8 1 0.71305300 0.71305300 0.50000000 1.0 Th Th9 1 0.28694700 0.28694700 0.50000000 1.0 Th Th10 1 0.78694700 0.21305300 0.00000000 1.0 Th Th11 1 0.21305300 0.78694700 0.00000000 1.0 Mn Mn12 1 0.50000000 0.50000000 0.00000000 1.0 Mn Mn13 1 0.00000000 0.00000000 0.50000000 1.0 Mn Mn14 1 0.00000000 0.50000000 0.50000000 1.0 Mn Mn15 1 0.50000000 0.00000000 0.00000000 1.0 Mn Mn16 1 0.50000000 0.00000000 0.50000000 1.0 Mn Mn17 1 0.00000000 0.50000000 0.00000000 1.0 Mn Mn18 1 0.24708700 0.75291300 0.74837500 1.0 Mn Mn19 1 0.75291300 0.24708700 0.74837500 1.0 Mn Mn20 1 0.25291300 0.25291300 0.24837500 1.0 Mn Mn21 1 0.74708700 0.74708700 0.24837500 1.0 Mn Mn22 1 0.75291300 0.24708700 0.25162500 1.0 Mn Mn23 1 0.24708700 0.75291300 0.25162500 1.0 Mn Mn24 1 0.74708700 0.74708700 0.75162500 1.0 Mn Mn25 1 0.25291300 0.25291300 0.75162500 1.0 Mn Mn26 1 0.13660100 0.50430800 0.31930000 1.0 Mn Mn27 1 0.86339900 0.49569200 0.31930000 1.0 Mn Mn28 1 0.36339900 0.00430800 0.81930000 1.0 Mn Mn29 1 0.63660100 0.99569200 0.81930000 1.0 Mn Mn30 1 0.86339900 0.49569200 0.68070000 1.0 Mn Mn31 1 0.13660100 0.50430800 0.68070000 1.0 Mn Mn32 1 0.63660100 0.99569200 0.18070000 1.0 Mn Mn33 1 0.36339900 0.00430800 0.18070000 1.0 Mn Mn34 1 0.50430800 0.13660100 0.31930000 1.0 Mn Mn35 1 0.49569200 0.86339900 0.31930000 1.0 Mn Mn36 1 0.00430800 0.36339900 0.81930000 1.0 Mn Mn37 1 0.99569200 0.63660100 0.81930000 1.0 Mn Mn38 1 0.49569200 0.86339900 0.68070000 1.0 Mn Mn39 1 0.50430800 0.13660100 0.68070000 1.0 Mn Mn40 1 0.99569200 0.63660100 0.18070000 1.0 Mn Mn41 1 0.00430800 0.36339900 0.18070000 1.0 Mn Mn42 1 0.24543800 0.52199600 0.13963000 1.0 Mn Mn43 1 0.75456200 0.47800400 0.13963000 1.0 Mn Mn44 1 0.25456200 0.02199600 0.63963000 1.0 Mn Mn45 1 0.74543800 0.97800400 0.63963000 1.0 Mn Mn46 1 0.75456200 0.47800400 0.86037000 1.0 Mn Mn47 1 0.24543800 0.52199600 0.86037000 1.0 Mn Mn48 1 0.74543800 0.97800400 0.36037000 1.0 Mn Mn49 1 0.25456200 0.02199600 0.36037000 1.0 Mn Mn50 1 0.52199600 0.24543800 0.13963000 1.0 Mn Mn51 1 0.47800400 0.75456200 0.13963000 1.0 Mn Mn52 1 0.02199600 0.25456200 0.63963000 1.0 Mn Mn53 1 0.97800400 0.74543800 0.63963000 1.0 Mn Mn54 1 0.47800400 0.75456200 0.86037000 1.0 Mn Mn55 1 0.52199600 0.24543800 0.86037000 1.0 Mn Mn56 1 0.97800400 0.74543800 0.36037000 1.0 Mn Mn57 1 0.02199600 0.25456200 0.36037000 1.0 H H58 1 0.99745200 0.74048900 0.50000000 1.0 H H59 1 0.00254800 0.25951100 0.50000000 1.0 H H60 1 0.50254800 0.24048900 0.00000000 1.0 H H61 1 0.49745200 0.75951100 0.00000000 1.0 H H62 1 0.74048900 0.99745200 0.50000000 1.0 H H63 1 0.25951100 0.00254800 0.50000000 1.0 H H64 1 0.24048900 0.50254800 0.00000000 1.0 H H65 1 0.75951100 0.49745200 0.00000000 1.0 H H66 1 0.14669500 0.85330500 0.35178600 1.0 H H67 1 0.85330500 0.14669500 0.35178600 1.0 H H68 1 0.35330500 0.35330500 0.85178600 1.0 H H69 1 0.64669500 0.64669500 0.85178600 1.0 H H70 1 0.85330500 0.14669500 0.64821400 1.0 H H71 1 0.14669500 0.85330500 0.64821400 1.0 H H72 1 0.64669500 0.64669500 0.14821400 1.0 H H73 1 0.35330500 0.35330500 0.14821400 1.0 H H74 1 0.28753300 0.50768700 0.39895700 1.0 H H75 1 0.71246700 0.49231300 0.39895700 1.0 H H76 1 0.21246700 0.00768700 0.89895700 1.0 H H77 1 0.78753300 0.99231300 0.89895700 1.0 H H78 1 0.71246700 0.49231300 0.60104300 1.0 H H79 1 0.28753300 0.50768700 0.60104300 1.0 H H80 1 0.78753300 0.99231300 0.10104300 1.0 H H81 1 0.21246700 0.00768700 0.10104300 1.0 H H82 1 0.50768700 0.28753300 0.39895700 1.0 H H83 1 0.49231300 0.71246700 0.39895700 1.0 H H84 1 0.00768700 0.21246700 0.89895700 1.0 H H85 1 0.99231300 0.78753300 0.89895700 1.0 H H86 1 0.49231300 0.71246700 0.60104300 1.0 H H87 1 0.50768700 0.28753300 0.60104300 1.0 H H88 1 0.99231300 0.78753300 0.10104300 1.0 H H89 1 0.00768700 0.21246700 0.10104300 1.0