# generated using pymatgen data_Nd2Fe23B3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 12.19019090 _cell_length_b 12.19019090 _cell_length_c 12.19019090 _cell_angle_alpha 109.47122063 _cell_angle_beta 109.47122063 _cell_angle_gamma 109.47122063 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nd2Fe23B3 _chemical_formula_sum 'Nd8 Fe92 B12' _cell_volume 1394.47145951 _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 Nd Nd0 1 0.00000000 0.38490400 0.50000000 1.0 Nd Nd1 1 0.61509600 0.61509600 0.61509600 1.0 Nd Nd2 1 0.00000000 0.88490400 0.50000000 1.0 Nd Nd3 1 0.50000000 0.00000000 0.88490400 1.0 Nd Nd4 1 0.88490400 0.50000000 0.00000000 1.0 Nd Nd5 1 0.50000000 0.00000000 0.38490400 1.0 Nd Nd6 1 0.38490400 0.50000000 0.00000000 1.0 Nd Nd7 1 0.11509600 0.11509600 0.11509600 1.0 Fe Fe8 1 0.74876000 0.93881400 0.44421300 1.0 Fe Fe9 1 0.69005500 0.69545300 0.25124000 1.0 Fe Fe10 1 0.58010500 0.25000000 0.83010500 1.0 Fe Fe11 1 0.50000000 0.00000000 0.13714200 1.0 Fe Fe12 1 0.49460200 0.55578700 0.80454700 1.0 Fe Fe13 1 0.95332300 0.09615200 0.67689500 1.0 Fe Fe14 1 0.13714200 0.50000000 0.00000000 1.0 Fe Fe15 1 0.00539800 0.80994500 0.06118600 1.0 Fe Fe16 1 0.27642800 0.82310500 0.91925700 1.0 Fe Fe17 1 0.56725300 0.82959100 0.19134300 1.0 Fe Fe18 1 0.67689500 0.95332300 0.09615200 1.0 Fe Fe19 1 0.08010500 0.33010500 0.75000000 1.0 Fe Fe20 1 0.75000000 0.08010500 0.33010500 1.0 Fe Fe21 1 0.63714200 0.50000000 0.00000000 1.0 Fe Fe22 1 0.87591000 0.63824800 0.80865700 1.0 Fe Fe23 1 0.82959100 0.19134300 0.56725300 1.0 Fe Fe24 1 0.63824800 0.80865700 0.87591000 1.0 Fe Fe25 1 0.30865700 0.13824800 0.37591000 1.0 Fe Fe26 1 0.93881400 0.44421300 0.74876000 1.0 Fe Fe27 1 0.04667700 0.64282900 0.72357200 1.0 Fe Fe28 1 0.83010500 0.58010500 0.25000000 1.0 Fe Fe29 1 0.36285800 0.36285800 0.36285800 1.0 Fe Fe30 1 0.80454700 0.49460200 0.55578700 1.0 Fe Fe31 1 0.77642800 0.41925700 0.32310500 1.0 Fe Fe32 1 0.90384800 0.08074300 0.85717100 1.0 Fe Fe33 1 0.43274700 0.76233700 0.62408900 1.0 Fe Fe34 1 0.50000000 0.00000000 0.63714200 1.0 Fe Fe35 1 0.69545300 0.25124000 0.69005500 1.0 Fe Fe36 1 0.94421300 0.43881400 0.24876000 1.0 Fe Fe37 1 0.25000000 0.41989500 0.16989500 1.0 Fe Fe38 1 0.26233700 0.93274700 0.12408900 1.0 Fe Fe39 1 0.55578700 0.80454700 0.49460200 1.0 Fe Fe40 1 0.19545300 0.19005500 0.75124000 1.0 Fe Fe41 1 0.24876000 0.94421300 0.43881400 1.0 Fe Fe42 1 0.19134300 0.56725300 0.82959100 1.0 Fe Fe43 1 0.08074300 0.85717100 0.90384800 1.0 Fe Fe44 1 0.86285800 0.86285800 0.86285800 1.0 Fe Fe45 1 0.22357200 0.14282900 0.54667700 1.0 Fe Fe46 1 0.36175200 0.67040900 0.23766300 1.0 Fe Fe47 1 0.32310500 0.77642800 0.41925700 1.0 Fe Fe48 1 0.25124000 0.69005500 0.69545300 1.0 Fe Fe49 1 0.73766300 0.17040900 0.86175200 1.0 Fe Fe50 1 0.17689500 0.59615200 0.45332300 1.0 Fe Fe51 1 0.05578700 0.99460200 0.30454700 1.0 Fe Fe52 1 0.69134300 0.32959100 0.06725300 1.0 Fe Fe53 1 0.43881400 0.24876000 0.94421300 1.0 Fe Fe54 1 0.75124000 0.19545300 0.19005500 1.0 Fe Fe55 1 0.45332300 0.17689500 0.59615200 1.0 Fe Fe56 1 0.00000000 0.13714200 0.50000000 1.0 Fe Fe57 1 0.09615200 0.67689500 0.95332300 1.0 Fe Fe58 1 0.16989500 0.25000000 0.41989500 1.0 Fe Fe59 1 0.75000000 0.66989500 0.91989500 1.0 Fe Fe60 1 0.85717100 0.90384800 0.08074300 1.0 Fe Fe61 1 0.80865700 0.87591000 0.63824800 1.0 Fe Fe62 1 0.25000000 0.83010500 0.58010500 1.0 Fe Fe63 1 0.12408900 0.26233700 0.93274700 1.0 Fe Fe64 1 0.66989500 0.91989500 0.75000000 1.0 Fe Fe65 1 0.30994500 0.50539800 0.56118600 1.0 Fe Fe66 1 0.54667700 0.22357200 0.14282900 1.0 Fe Fe67 1 0.14282900 0.54667700 0.22357200 1.0 Fe Fe68 1 0.50539800 0.56118600 0.30994500 1.0 Fe Fe69 1 0.62409000 0.43274700 0.76233700 1.0 Fe Fe70 1 0.56118600 0.30994500 0.50539800 1.0 Fe Fe71 1 0.59615200 0.45332300 0.17689500 1.0 Fe Fe72 1 0.58074300 0.40384800 0.35717100 1.0 Fe Fe73 1 0.06118600 0.00539800 0.80994500 1.0 Fe Fe74 1 0.19005500 0.75124000 0.19545300 1.0 Fe Fe75 1 0.33010500 0.75000000 0.08010500 1.0 Fe Fe76 1 0.23766300 0.36175200 0.67040900 1.0 Fe Fe77 1 0.91925700 0.27642800 0.82310500 1.0 Fe Fe78 1 0.13824800 0.37591000 0.30865700 1.0 Fe Fe79 1 0.80994500 0.06118600 0.00539800 1.0 Fe Fe80 1 0.91989500 0.75000000 0.66989500 1.0 Fe Fe81 1 0.99460200 0.30454700 0.05578700 1.0 Fe Fe82 1 0.40384800 0.35717100 0.58074300 1.0 Fe Fe83 1 0.37591100 0.30865700 0.13824800 1.0 Fe Fe84 1 0.17040900 0.86175200 0.73766300 1.0 Fe Fe85 1 0.82310500 0.91925700 0.27642800 1.0 Fe Fe86 1 0.44421300 0.74876000 0.93881400 1.0 Fe Fe87 1 0.00000000 0.63714200 0.50000000 1.0 Fe Fe88 1 0.06725300 0.69134300 0.32959100 1.0 Fe Fe89 1 0.86175200 0.73766300 0.17040900 1.0 Fe Fe90 1 0.64282900 0.72357200 0.04667700 1.0 Fe Fe91 1 0.76233700 0.62409000 0.43274700 1.0 Fe Fe92 1 0.67040900 0.23766300 0.36175200 1.0 Fe Fe93 1 0.35717100 0.58074300 0.40384800 1.0 Fe Fe94 1 0.41925700 0.32310500 0.77642800 1.0 Fe Fe95 1 0.30454700 0.05578700 0.99460200 1.0 Fe Fe96 1 0.93274700 0.12408900 0.26233700 1.0 Fe Fe97 1 0.32959100 0.06725300 0.69134300 1.0 Fe Fe98 1 0.72357200 0.04667700 0.64282900 1.0 Fe Fe99 1 0.41989500 0.16989500 0.25000000 1.0 B B100 1 0.93695900 0.25000000 0.18695900 1.0 B B101 1 0.81304100 0.25000000 0.06304100 1.0 B B102 1 0.56304100 0.75000000 0.31304100 1.0 B B103 1 0.31304100 0.56304100 0.75000000 1.0 B B104 1 0.68695900 0.75000000 0.43695900 1.0 B B105 1 0.75000000 0.43695900 0.68695900 1.0 B B106 1 0.75000000 0.31304100 0.56304100 1.0 B B107 1 0.06304100 0.81304100 0.25000000 1.0 B B108 1 0.18695900 0.93695900 0.25000000 1.0 B B109 1 0.43695900 0.68695900 0.75000000 1.0 B B110 1 0.25000000 0.18695900 0.93695900 1.0 B B111 1 0.25000000 0.06304100 0.81304100 1.0