# generated using pymatgen
data_ZrFe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.99713244
_cell_length_b   4.99713244
_cell_length_c   16.25872306
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrFe2
_chemical_formula_sum   'Zr8 Fe16'
_cell_volume   351.60803001
_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
  Zr  Zr0  1  0.00000000  0.00000000  0.40579700  1
  Zr  Zr1  1  0.00000000  0.00000000  0.59420300  1
  Zr  Zr2  1  0.00000000  0.00000000  0.90579700  1
  Zr  Zr3  1  0.00000000  0.00000000  0.09420300  1
  Zr  Zr4  1  0.33333300  0.66666700  0.65618900  1
  Zr  Zr5  1  0.66666700  0.33333300  0.34381100  1
  Zr  Zr6  1  0.66666700  0.33333300  0.15618900  1
  Zr  Zr7  1  0.33333300  0.66666700  0.84381100  1
  Fe  Fe8  1  0.33333300  0.66666700  0.37487800  1
  Fe  Fe9  1  0.66666700  0.33333300  0.62512200  1
  Fe  Fe10  1  0.66666700  0.33333300  0.87487800  1
  Fe  Fe11  1  0.33333300  0.66666700  0.12512200  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  0.16449100  0.83550900  0.25000000  1
  Fe  Fe19  1  0.16449100  0.32898200  0.25000000  1
  Fe  Fe20  1  0.67101800  0.83550900  0.25000000  1
  Fe  Fe21  1  0.83550900  0.16449100  0.75000000  1
  Fe  Fe22  1  0.83550900  0.67101800  0.75000000  1
  Fe  Fe23  1  0.32898200  0.16449100  0.75000000  1
