# generated using pymatgen data_MnO2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.84821856 _cell_length_b 5.84821856 _cell_length_c 28.63843200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000632 _symmetry_Int_Tables_number 1 _chemical_formula_structural MnO2 _chemical_formula_sum 'Mn24 O48' _cell_volume 848.25617391 _cell_formula_units_Z 24 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 Mn Mn0 1 0.00942800 0.50471400 0.08309200 1.0 Mn Mn1 1 0.49528600 0.50471400 0.08309200 1.0 Mn Mn2 1 0.49528600 0.99057200 0.08309200 1.0 Mn Mn3 1 0.34094200 0.17047100 0.24931400 1.0 Mn Mn4 1 0.82952900 0.17047100 0.24931400 1.0 Mn Mn5 1 0.82952900 0.65905800 0.24931400 1.0 Mn Mn6 1 0.66700800 0.83350400 0.41636200 1.0 Mn Mn7 1 0.00000000 0.00000000 0.14205100 1.0 Mn Mn8 1 0.00000000 0.00000000 0.33234500 1.0 Mn Mn9 1 0.16649600 0.83350400 0.41636200 1.0 Mn Mn10 1 0.00019600 0.50009800 0.58322200 1.0 Mn Mn11 1 0.16649600 0.33299200 0.41636200 1.0 Mn Mn12 1 0.49990200 0.50009800 0.58322200 1.0 Mn Mn13 1 0.33333300 0.66666700 0.49972900 1.0 Mn Mn14 1 0.33348400 0.16674200 0.74992600 1.0 Mn Mn15 1 0.49990200 0.99980400 0.58322200 1.0 Mn Mn16 1 0.66666700 0.33333300 0.66647800 1.0 Mn Mn17 1 0.83325800 0.16674200 0.74992600 1.0 Mn Mn18 1 0.83325800 0.66651600 0.74992600 1.0 Mn Mn19 1 0.66618500 0.83309200 0.91670300 1.0 Mn Mn20 1 0.16690800 0.83309200 0.91670300 1.0 Mn Mn21 1 0.00000000 0.00000000 0.83323500 1.0 Mn Mn22 1 0.16690800 0.33381500 0.91670300 1.0 Mn Mn23 1 0.66666700 0.33333300 0.97790000 1.0 O O24 1 0.18028900 0.36057700 0.04947200 1.0 O O25 1 0.18028900 0.81971100 0.04947200 1.0 O O26 1 0.33333300 0.66666700 0.11871500 1.0 O O27 1 0.63942300 0.81971100 0.04947200 1.0 O O28 1 0.35617800 0.17808900 0.12033300 1.0 O O29 1 0.51029200 0.02058500 0.21632700 1.0 O O30 1 0.66666700 0.33333300 0.04861600 1.0 O O31 1 0.51029200 0.48970800 0.21632700 1.0 O O32 1 0.66666700 0.33333300 0.28451500 1.0 O O33 1 0.82191100 0.17808900 0.12033300 1.0 O O34 1 0.97941500 0.48970800 0.21632700 1.0 O O35 1 0.82191100 0.64382200 0.12033300 1.0 O O36 1 0.85382800 0.70765700 0.37735000 1.0 O O37 1 0.71012400 0.85506200 0.28832200 1.0 O O38 1 0.00000000 0.00000000 0.45046300 1.0 O O39 1 0.00000000 0.00000000 0.21257900 1.0 O O40 1 0.85382800 0.14617200 0.37735000 1.0 O O41 1 0.14493800 0.85506200 0.28832200 1.0 O O42 1 0.29234300 0.14617200 0.37735000 1.0 O O43 1 0.14493800 0.28987600 0.28832200 1.0 O O44 1 0.04136500 0.52068200 0.45569500 1.0 O O45 1 0.18712400 0.37424800 0.54424200 1.0 O O46 1 0.33333300 0.66666700 0.38241500 1.0 O O47 1 0.33333300 0.66666700 0.61729200 1.0 O O48 1 0.18712400 0.81287600 0.54424200 1.0 O O49 1 0.47931800 0.52068200 0.45569500 1.0 O O50 1 0.62575200 0.81287600 0.54424200 1.0 O O51 1 0.47931800 0.95863500 0.45569500 1.0 O O52 1 0.37460600 0.18730300 0.62247500 1.0 O O53 1 0.52046900 0.04093800 0.71093700 1.0 O O54 1 0.66666700 0.33333300 0.54924800 1.0 O O55 1 0.81269700 0.18730300 0.62247500 1.0 O O56 1 0.52046900 0.47953100 0.71093700 1.0 O O57 1 0.66666700 0.33333300 0.78399000 1.0 O O58 1 0.81269700 0.62539400 0.62247500 1.0 O O59 1 0.95906200 0.47953100 0.71093700 1.0 O O60 1 0.85401200 0.70802400 0.87761200 1.0 O O61 1 0.70791400 0.85395700 0.78917500 1.0 O O62 1 0.00000000 0.00000000 0.95124400 1.0 O O63 1 0.00000000 0.00000000 0.71594900 1.0 O O64 1 0.14604300 0.85395700 0.78917500 1.0 O O65 1 0.85401200 0.14598800 0.87761200 1.0 O O66 1 0.14604300 0.29208600 0.78917500 1.0 O O67 1 0.29197600 0.14598800 0.87761200 1.0 O O68 1 0.02254400 0.51127200 0.95225800 1.0 O O69 1 0.48872800 0.51127200 0.95225800 1.0 O O70 1 0.33333300 0.66666700 0.88312000 1.0 O O71 1 0.48872800 0.97745600 0.95225800 1.0