# generated using pymatgen data_Li3Mn2(P2O7)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.84453300 _cell_length_b 9.83156200 _cell_length_c 11.37968344 _cell_angle_alpha 76.78841345 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li3Mn2(P2O7)2 _chemical_formula_sum 'Li12 Mn8 P16 O56' _cell_volume 1072.25571155 _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 Li Li0 1 0.68857400 0.15772400 0.46655400 1.0 Li Li1 1 0.35597400 0.08763700 0.97359800 1.0 Li Li2 1 0.65786000 0.14996900 0.95876100 1.0 Li Li3 1 0.85948800 0.41155900 0.02989100 1.0 Li Li4 1 0.16133900 0.32817100 0.54751300 1.0 Li Li5 1 0.47196000 0.38643000 0.44826300 1.0 Li Li6 1 0.31142600 0.65772400 0.46655400 1.0 Li Li7 1 0.64402600 0.58763700 0.97359800 1.0 Li Li8 1 0.34214000 0.64996900 0.95876100 1.0 Li Li9 1 0.14051200 0.91155900 0.02989100 1.0 Li Li10 1 0.83866100 0.82817100 0.54751300 1.0 Li Li11 1 0.52804000 0.88643000 0.44826300 1.0 Mn Mn12 1 0.16852300 0.20527900 0.32281600 1.0 Mn Mn13 1 0.46264800 0.25401700 0.17701100 1.0 Mn Mn14 1 0.96688000 0.23899800 0.82668400 1.0 Mn Mn15 1 0.67737500 0.29803900 0.67307300 1.0 Mn Mn16 1 0.83147700 0.70527900 0.32281600 1.0 Mn Mn17 1 0.53735200 0.75401700 0.17701100 1.0 Mn Mn18 1 0.03312000 0.73899800 0.82668400 1.0 Mn Mn19 1 0.32262500 0.79803900 0.67307300 1.0 P P20 1 0.70331300 0.02216000 0.24309100 1.0 P P21 1 0.96043800 0.11818000 0.11148800 1.0 P P22 1 0.18126700 0.06074400 0.75907600 1.0 P P23 1 0.39929700 0.12371400 0.57324900 1.0 P P24 1 0.89875600 0.38146500 0.41978400 1.0 P P25 1 0.68096000 0.43725300 0.24269900 1.0 P P26 1 0.29668700 0.52216000 0.24309100 1.0 P P27 1 0.45801200 0.38113600 0.89143700 1.0 P P28 1 0.03956200 0.61818000 0.11148800 1.0 P P29 1 0.19888400 0.47365300 0.75410300 1.0 P P30 1 0.81873300 0.56074400 0.75907600 1.0 P P31 1 0.60070300 0.62371400 0.57324900 1.0 P P32 1 0.10124400 0.88146500 0.41978400 1.0 P P33 1 0.31904000 0.93725300 0.24269900 1.0 P P34 1 0.54198800 0.88113600 0.89143700 1.0 P P35 1 0.80111600 0.97365300 0.75410300 1.0 O O36 1 0.66315700 0.02534500 0.37064300 1.0 O O37 1 0.09747100 0.03728100 0.42758000 1.0 O O38 1 0.33346800 0.08377600 0.27079300 1.0 O O39 1 0.60792300 0.10258100 0.14487400 1.0 O O40 1 0.84739400 0.09707600 0.21986600 1.0 O O41 1 0.07704300 0.18520900 0.16595000 1.0 O O42 1 0.89274200 0.22453000 0.00028700 1.0 O O43 1 0.52307500 0.02225900 0.92019800 1.0 O O44 1 0.32749600 0.11661800 0.70294400 1.0 O O45 1 0.18845100 0.05945200 0.89157300 1.0 O O46 1 0.79681800 0.12171100 0.78890000 1.0 O O47 1 0.53944800 0.18868100 0.58127500 1.0 O O48 1 0.07544800 0.17337100 0.69819800 1.0 O O49 1 0.31159200 0.22434600 0.48011100 1.0 O O50 1 0.81217700 0.29044700 0.51753800 1.0 O O51 1 0.57317100 0.33496300 0.31089000 1.0 O O52 1 0.04293000 0.32652000 0.41036900 1.0 O O53 1 0.28266100 0.36714800 0.22786700 1.0 O O54 1 0.82769500 0.37691500 0.29256200 1.0 O O55 1 0.68295300 0.43486300 0.11031600 1.0 O O56 1 0.01725500 0.48163000 0.07928600 1.0 O O57 1 0.40069700 0.27178700 0.99912500 1.0 O O58 1 0.58217600 0.32054100 0.83939800 1.0 O O59 1 0.34582100 0.40267100 0.78377000 1.0 O O60 1 0.84262800 0.41692800 0.72924500 1.0 O O61 1 0.09714700 0.38502400 0.84358100 1.0 O O62 1 0.33684300 0.52534500 0.37064300 1.0 O O63 1 0.59005900 0.47487700 0.55584900 1.0 O O64 1 0.90252900 0.53728100 0.42758000 1.0 O O65 1 0.17885800 0.48252600 0.62225400 1.0 O O66 1 0.39207700 0.60258100 0.14487400 1.0 O O67 1 0.66653200 0.58377600 0.27079300 1.0 O O68 1 0.15260600 0.59707600 0.21986600 1.0 O O69 1 0.92295700 0.68520900 0.16595000 1.0 O O70 1 0.10725800 0.72453000 0.00028700 1.0 O O71 1 0.47692500 0.52225900 0.92019800 1.0 O O72 1 0.81154900 0.55945200 0.89157300 1.0 O O73 1 0.67250400 0.61661800 0.70294400 1.0 O O74 1 0.20318200 0.62171100 0.78890000 1.0 O O75 1 0.46055200 0.68868100 0.58127500 1.0 O O76 1 0.92455200 0.67337100 0.69819800 1.0 O O77 1 0.68840800 0.72434600 0.48011100 1.0 O O78 1 0.18782300 0.79044700 0.51753800 1.0 O O79 1 0.42682900 0.83496300 0.31089000 1.0 O O80 1 0.95707000 0.82652000 0.41036900 1.0 O O81 1 0.71733900 0.86714800 0.22786700 1.0 O O82 1 0.31704700 0.93486300 0.11031600 1.0 O O83 1 0.17230500 0.87691500 0.29256200 1.0 O O84 1 0.98274500 0.98163000 0.07928600 1.0 O O85 1 0.59930300 0.77178700 0.99912500 1.0 O O86 1 0.41782400 0.82054100 0.83939800 1.0 O O87 1 0.65417900 0.90267100 0.78377000 1.0 O O88 1 0.90285300 0.88502400 0.84358100 1.0 O O89 1 0.15737200 0.91692800 0.72924500 1.0 O O90 1 0.40994100 0.97487700 0.55584900 1.0 O O91 1 0.82114200 0.98252600 0.62225400 1.0