# generated using pymatgen data_Ti21Mn25 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 13.70243707 _cell_length_b 13.70243707 _cell_length_c 13.70243744 _cell_angle_alpha 116.39083140 _cell_angle_beta 116.39083140 _cell_angle_gamma 116.39082534 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti21Mn25 _chemical_formula_sum 'Ti42 Mn50' _cell_volume 1238.23216790 _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 Ti Ti0 1 0.55451000 0.94549000 0.25000000 1.0 Ti Ti1 1 0.25000000 0.55451000 0.94549000 1.0 Ti Ti2 1 0.94549000 0.25000000 0.55451000 1.0 Ti Ti3 1 0.75000000 0.44549000 0.05451000 1.0 Ti Ti4 1 0.05451000 0.75000000 0.44549000 1.0 Ti Ti5 1 0.44549000 0.05451000 0.75000000 1.0 Ti Ti6 1 0.45074400 0.22610400 0.68439200 1.0 Ti Ti7 1 0.68439200 0.45074400 0.22610400 1.0 Ti Ti8 1 0.22610400 0.68439200 0.45074400 1.0 Ti Ti9 1 0.18439200 0.72610400 0.95074400 1.0 Ti Ti10 1 0.95074400 0.18439200 0.72610400 1.0 Ti Ti11 1 0.72610400 0.95074400 0.18439200 1.0 Ti Ti12 1 0.54925600 0.77389600 0.31560800 1.0 Ti Ti13 1 0.31560800 0.54925600 0.77389600 1.0 Ti Ti14 1 0.77389600 0.31560800 0.54925600 1.0 Ti Ti15 1 0.81560800 0.27389600 0.04925600 1.0 Ti Ti16 1 0.04925600 0.81560800 0.27389600 1.0 Ti Ti17 1 0.27389600 0.04925600 0.81560800 1.0 Ti Ti18 1 0.31911000 0.43408600 0.54878700 1.0 Ti Ti19 1 0.54878700 0.31911000 0.43408600 1.0 Ti Ti20 1 0.43408600 0.54878700 0.31911000 1.0 Ti Ti21 1 0.04878700 0.93408600 0.81911000 1.0 Ti Ti22 1 0.81911000 0.04878700 0.93408600 1.0 Ti Ti23 1 0.93408600 0.81911000 0.04878700 1.0 Ti Ti24 1 0.68089000 0.56591400 0.45121300 1.0 Ti Ti25 1 0.45121300 0.68089000 0.56591400 1.0 Ti Ti26 1 0.56591400 0.45121300 0.68089000 1.0 Ti Ti27 1 0.95121300 0.06591400 0.18089000 1.0 Ti Ti28 1 0.18089000 0.95121300 0.06591400 1.0 Ti Ti29 1 0.06591400 0.18089000 0.95121300 1.0 Ti Ti30 1 0.93881800 0.45703800 0.36197100 1.0 Ti Ti31 1 0.36197100 0.93881800 0.45703800 1.0 Ti Ti32 1 0.45703800 0.36197100 0.93881800 1.0 Ti Ti33 1 0.86197100 0.95703800 0.43881800 1.0 Ti Ti34 1 0.43881800 0.86197100 0.95703800 1.0 Ti Ti35 1 0.95703800 0.43881800 0.86197100 1.0 Ti Ti36 1 0.06118200 0.54296200 0.63802900 1.0 Ti Ti37 1 0.63802900 0.06118200 0.54296200 1.0 Ti Ti38 1 0.54296200 0.63802900 0.06118200 1.0 Ti Ti39 1 0.13802900 0.04296200 0.56118200 1.0 Ti Ti40 1 0.56118200 0.13802900 0.04296200 1.0 Ti Ti41 1 0.04296200 0.56118200 0.13802900 1.0 Mn Mn42 1 0.50000000 0.50000000 0.50000000 1.0 Mn Mn43 1 0.00000000 0.00000000 0.00000000 1.0 Mn Mn44 1 0.18865500 0.31134500 0.25000000 1.0 Mn Mn45 1 0.25000000 0.18865500 0.31134500 1.0 Mn Mn46 1 0.31134500 0.25000000 0.18865500 1.0 Mn Mn47 1 0.75000000 0.81134500 0.68865500 1.0 Mn Mn48 1 0.68865500 0.75000000 0.81134500 1.0 Mn Mn49 1 0.81134500 0.68865500 0.75000000 1.0 Mn Mn50 1 0.80567600 0.69432400 0.25000000 1.0 Mn Mn51 1 0.25000000 0.80567600 0.69432400 1.0 Mn Mn52 1 0.69432400 0.25000000 0.80567600 1.0 Mn Mn53 1 0.75000000 0.19432400 0.30567600 1.0 Mn Mn54 1 0.30567600 0.75000000 0.19432400 1.0 Mn Mn55 1 0.19432400 0.30567600 0.75000000 1.0 Mn Mn56 1 0.19317000 0.13240400 0.42852900 1.0 Mn Mn57 1 0.42852900 0.19317000 0.13240400 1.0 Mn Mn58 1 0.13240400 0.42852900 0.19317000 1.0 Mn Mn59 1 0.92852900 0.63240400 0.69317000 1.0 Mn Mn60 1 0.69317000 0.92852900 0.63240400 1.0 Mn Mn61 1 0.63240400 0.69317000 0.92852900 1.0 Mn Mn62 1 0.80683000 0.86759600 0.57147100 1.0 Mn Mn63 1 0.57147100 0.80683000 0.86759600 1.0 Mn Mn64 1 0.86759600 0.57147100 0.80683000 1.0 Mn Mn65 1 0.07147100 0.36759600 0.30683000 1.0 Mn Mn66 1 0.30683000 0.07147100 0.36759600 1.0 Mn Mn67 1 0.36759600 0.30683000 0.07147100 1.0 Mn Mn68 1 0.01907500 0.31141500 0.42753700 1.0 Mn Mn69 1 0.42753700 0.01907500 0.31141500 1.0 Mn Mn70 1 0.31141500 0.42753700 0.01907500 1.0 Mn Mn71 1 0.92753700 0.81141500 0.51907500 1.0 Mn Mn72 1 0.51907500 0.92753700 0.81141500 1.0 Mn Mn73 1 0.81141500 0.51907500 0.92753700 1.0 Mn Mn74 1 0.98092500 0.68858500 0.57246300 1.0 Mn Mn75 1 0.57246300 0.98092500 0.68858500 1.0 Mn Mn76 1 0.68858500 0.57246300 0.98092500 1.0 Mn Mn77 1 0.07246300 0.18858500 0.48092500 1.0 Mn Mn78 1 0.48092500 0.07246300 0.18858500 1.0 Mn Mn79 1 0.18858500 0.48092500 0.07246300 1.0 Mn Mn80 1 0.26511300 0.61902700 0.61570800 1.0 Mn Mn81 1 0.61570800 0.26511300 0.61902700 1.0 Mn Mn82 1 0.61902700 0.61570800 0.26511300 1.0 Mn Mn83 1 0.11570800 0.11902700 0.76511300 1.0 Mn Mn84 1 0.76511300 0.11570800 0.11902700 1.0 Mn Mn85 1 0.11902700 0.76511300 0.11570800 1.0 Mn Mn86 1 0.73488700 0.38097300 0.38429200 1.0 Mn Mn87 1 0.38429200 0.73488700 0.38097300 1.0 Mn Mn88 1 0.38097300 0.38429200 0.73488700 1.0 Mn Mn89 1 0.88429200 0.88097300 0.23488700 1.0 Mn Mn90 1 0.23488700 0.88429200 0.88097300 1.0 Mn Mn91 1 0.88097300 0.23488700 0.88429200 1.0