# generated using pymatgen
data_NbFe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.78266016
_cell_length_b   4.78266016
_cell_length_c   15.58585855
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbFe2
_chemical_formula_sum   'Nb8 Fe16'
_cell_volume   308.74533693
_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
  Nb  Nb0  1  0.00000000  0.00000000  0.40749700  1
  Nb  Nb1  1  0.00000000  0.00000000  0.59250300  1
  Nb  Nb2  1  0.00000000  0.00000000  0.90749700  1
  Nb  Nb3  1  0.00000000  0.00000000  0.09250300  1
  Nb  Nb4  1  0.33333300  0.66666700  0.65592500  1
  Nb  Nb5  1  0.66666700  0.33333300  0.34407500  1
  Nb  Nb6  1  0.66666700  0.33333300  0.15592500  1
  Nb  Nb7  1  0.33333300  0.66666700  0.84407500  1
  Fe  Fe8  1  0.33333300  0.66666700  0.37348400  1
  Fe  Fe9  1  0.66666700  0.33333300  0.62651600  1
  Fe  Fe10  1  0.66666700  0.33333300  0.87348400  1
  Fe  Fe11  1  0.33333300  0.66666700  0.12651600  1
  Fe  Fe12  1  0.50000000  0.50000000  0.50000000  1
  Fe  Fe13  1  0.50000000  0.00000000  0.50000000  1
  Fe  Fe14  1  0.00000000  0.50000000  0.50000000  1
  Fe  Fe15  1  0.50000000  0.50000000  0.00000000  1
  Fe  Fe16  1  0.50000000  0.00000000  0.00000000  1
  Fe  Fe17  1  0.00000000  0.50000000  0.00000000  1
  Fe  Fe18  1  0.16234400  0.83765600  0.25000000  1
  Fe  Fe19  1  0.16234400  0.32468800  0.25000000  1
  Fe  Fe20  1  0.67531200  0.83765600  0.25000000  1
  Fe  Fe21  1  0.83765600  0.16234400  0.75000000  1
  Fe  Fe22  1  0.83765600  0.67531200  0.75000000  1
  Fe  Fe23  1  0.32468800  0.16234400  0.75000000  1
