# generated using pymatgen data_CaNdMn2O6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 30.92931000 _cell_length_b 5.44356100 _cell_length_c 5.50063983 _cell_angle_alpha 89.79320668 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaNdMn2O6 _chemical_formula_sum 'Ca8 Nd8 Mn16 O48' _cell_volume 926.11241401 _cell_formula_units_Z 8 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 Ca Ca0 1 0.00000000 0.98852700 0.03942300 1.0 Ca Ca1 1 0.74977900 0.50959400 0.54147900 1.0 Ca Ca2 1 0.25022100 0.50959400 0.54147900 1.0 Ca Ca3 1 0.50000000 0.50972000 0.54138900 1.0 Ca Ca4 1 0.12427600 0.01037700 0.95968400 1.0 Ca Ca5 1 0.37492200 0.01009200 0.95862800 1.0 Ca Ca6 1 0.62507800 0.01009200 0.95862800 1.0 Ca Ca7 1 0.87572400 0.01037700 0.95968400 1.0 Nd Nd8 1 0.24980300 0.98993800 0.04037600 1.0 Nd Nd9 1 0.50000000 0.98986000 0.04043900 1.0 Nd Nd10 1 0.75019700 0.98993800 0.04037600 1.0 Nd Nd11 1 0.00000000 0.50806700 0.54105600 1.0 Nd Nd12 1 0.37503800 0.49034600 0.45955800 1.0 Nd Nd13 1 0.62496200 0.49034600 0.45955800 1.0 Nd Nd14 1 0.12573600 0.49087900 0.45930200 1.0 Nd Nd15 1 0.87426400 0.49087900 0.45930200 1.0 Mn Mn16 1 0.06253900 0.99997200 0.49999700 1.0 Mn Mn17 1 0.93744700 0.50024100 0.00039400 1.0 Mn Mn18 1 0.06255300 0.50024100 0.00039400 1.0 Mn Mn19 1 0.18747900 0.49894800 0.99800400 1.0 Mn Mn20 1 0.43750400 0.49942200 0.99842200 1.0 Mn Mn21 1 0.56249600 0.49942200 0.99842200 1.0 Mn Mn22 1 0.68739100 0.49996500 0.99835800 1.0 Mn Mn23 1 0.31260900 0.49996500 0.99835800 1.0 Mn Mn24 1 0.81252100 0.49894800 0.99800400 1.0 Mn Mn25 1 0.93746100 0.99997200 0.49999700 1.0 Mn Mn26 1 0.18760800 0.99895700 0.50212100 1.0 Mn Mn27 1 0.43752100 0.99972900 0.50134400 1.0 Mn Mn28 1 0.68755100 0.00003800 0.50152000 1.0 Mn Mn29 1 0.31244900 0.00003800 0.50152000 1.0 Mn Mn30 1 0.56247900 0.99972900 0.50134400 1.0 Mn Mn31 1 0.81239200 0.99895700 0.50212100 1.0 O O32 1 0.12504200 0.92069600 0.52067200 1.0 O O33 1 0.62502300 0.91975800 0.51857900 1.0 O O34 1 0.37497700 0.91975800 0.51857900 1.0 O O35 1 0.87495800 0.92069600 0.52067200 1.0 O O36 1 0.05079300 0.77959900 0.78096500 1.0 O O37 1 0.30190300 0.78476700 0.78502300 1.0 O O38 1 0.19823700 0.78285700 0.78457700 1.0 O O39 1 0.94920700 0.77959900 0.78096500 1.0 O O40 1 0.55187600 0.78441900 0.78481100 1.0 O O41 1 0.80176300 0.78285700 0.78457700 1.0 O O42 1 0.69809700 0.78476700 0.78502300 1.0 O O43 1 0.44812400 0.78441900 0.78481100 1.0 O O44 1 0.94707000 0.71165900 0.28786700 1.0 O O45 1 0.19828000 0.71457000 0.28438000 1.0 O O46 1 0.44840600 0.71611600 0.28410500 1.0 O O47 1 0.69836300 0.71658900 0.28362900 1.0 O O48 1 0.05293000 0.71165900 0.28786700 1.0 O O49 1 0.30163700 0.71658900 0.28362900 1.0 O O50 1 0.55159400 0.71611600 0.28410500 1.0 O O51 1 0.80172000 0.71457000 0.28438000 1.0 O O52 1 0.62500600 0.58136900 0.01925400 1.0 O O53 1 0.12501300 0.58162500 0.01712600 1.0 O O54 1 0.37499400 0.58136900 0.01925400 1.0 O O55 1 0.87498700 0.58162500 0.01712600 1.0 O O56 1 0.00000000 0.41735600 0.98444100 1.0 O O57 1 0.74997700 0.41960000 0.98137200 1.0 O O58 1 0.25002300 0.41960000 0.98137200 1.0 O O59 1 0.50000000 0.41930900 0.98113700 1.0 O O60 1 0.07211500 0.28964700 0.71137000 1.0 O O61 1 0.32304100 0.28490100 0.71493400 1.0 O O62 1 0.57309900 0.28437100 0.71504100 1.0 O O63 1 0.82294800 0.28304100 0.71594800 1.0 O O64 1 0.17705200 0.28304100 0.71594800 1.0 O O65 1 0.67695900 0.28490100 0.71493400 1.0 O O66 1 0.42690100 0.28437100 0.71504100 1.0 O O67 1 0.92788500 0.28964700 0.71137000 1.0 O O68 1 0.17663500 0.21454500 0.21488800 1.0 O O69 1 0.42655200 0.21594900 0.21597800 1.0 O O70 1 0.67659900 0.21660900 0.21607300 1.0 O O71 1 0.92566200 0.22218900 0.22060200 1.0 O O72 1 0.07433800 0.22218900 0.22060200 1.0 O O73 1 0.57344800 0.21594900 0.21597800 1.0 O O74 1 0.82336500 0.21454500 0.21488800 1.0 O O75 1 0.32340100 0.21660900 0.21607300 1.0 O O76 1 0.00000000 0.07735500 0.47748000 1.0 O O77 1 0.25002800 0.08096600 0.48059800 1.0 O O78 1 0.74997200 0.08096600 0.48059800 1.0 O O79 1 0.50000000 0.08113500 0.48067300 1.0