# generated using pymatgen
data_Zr2Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.15811958
_cell_length_b   12.15811958
_cell_length_c   12.15811958
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2Fe
_chemical_formula_sum   'Zr64 Fe32'
_cell_volume   1797.21167669
_cell_formula_units_Z   32
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  0.12500000  0.62500000  0.12500000  1
  Zr  Zr1  1  0.12500000  0.87500000  0.37500000  1
  Zr  Zr2  1  0.37500000  0.12500000  0.87500000  1
  Zr  Zr3  1  0.37500000  0.87500000  0.12500000  1
  Zr  Zr4  1  0.50000000  0.68810300  0.00000000  1
  Zr  Zr5  1  0.56189700  0.75000000  0.25000000  1
  Zr  Zr6  1  0.43810300  0.25000000  0.25000000  1
  Zr  Zr7  1  0.25000000  0.43810300  0.25000000  1
  Zr  Zr8  1  0.25000000  0.75000000  0.56189700  1
  Zr  Zr9  1  0.25000000  0.75000000  0.93810300  1
  Zr  Zr10  1  0.50000000  0.00000000  0.68810300  1
  Zr  Zr11  1  0.18810300  0.00000000  0.00000000  1
  Zr  Zr12  1  0.31189700  0.50000000  0.00000000  1
  Zr  Zr13  1  0.50000000  0.00000000  0.31189700  1
  Zr  Zr14  1  0.25000000  0.06189700  0.25000000  1
  Zr  Zr15  1  0.50000000  0.31189700  0.00000000  1
  Zr  Zr16  1  0.12500000  0.12500000  0.62500000  1
  Zr  Zr17  1  0.12500000  0.37500000  0.87500000  1
  Zr  Zr18  1  0.37500000  0.62500000  0.37500000  1
  Zr  Zr19  1  0.37500000  0.37500000  0.62500000  1
  Zr  Zr20  1  0.50000000  0.18810300  0.50000000  1
  Zr  Zr21  1  0.56189700  0.25000000  0.75000000  1
  Zr  Zr22  1  0.43810300  0.75000000  0.75000000  1
  Zr  Zr23  1  0.25000000  0.93810300  0.75000000  1
  Zr  Zr24  1  0.25000000  0.25000000  0.06189700  1
  Zr  Zr25  1  0.25000000  0.25000000  0.43810300  1
  Zr  Zr26  1  0.50000000  0.50000000  0.18810300  1
  Zr  Zr27  1  0.18810300  0.50000000  0.50000000  1
  Zr  Zr28  1  0.31189700  0.00000000  0.50000000  1
  Zr  Zr29  1  0.50000000  0.50000000  0.81189700  1
  Zr  Zr30  1  0.25000000  0.56189700  0.75000000  1
  Zr  Zr31  1  0.50000000  0.81189700  0.50000000  1
  Zr  Zr32  1  0.62500000  0.62500000  0.62500000  1
  Zr  Zr33  1  0.62500000  0.87500000  0.87500000  1
  Zr  Zr34  1  0.87500000  0.12500000  0.37500000  1
  Zr  Zr35  1  0.87500000  0.87500000  0.62500000  1
  Zr  Zr36  1  0.00000000  0.68810300  0.50000000  1
  Zr  Zr37  1  0.06189700  0.75000000  0.75000000  1
  Zr  Zr38  1  0.93810300  0.25000000  0.75000000  1
  Zr  Zr39  1  0.75000000  0.43810300  0.75000000  1
  Zr  Zr40  1  0.75000000  0.75000000  0.06189700  1
  Zr  Zr41  1  0.75000000  0.75000000  0.43810300  1
  Zr  Zr42  1  0.00000000  0.00000000  0.18810300  1
  Zr  Zr43  1  0.68810300  0.00000000  0.50000000  1
  Zr  Zr44  1  0.81189700  0.50000000  0.50000000  1
  Zr  Zr45  1  0.00000000  0.00000000  0.81189700  1
  Zr  Zr46  1  0.75000000  0.06189700  0.75000000  1
  Zr  Zr47  1  0.00000000  0.31189700  0.50000000  1
  Zr  Zr48  1  0.62500000  0.12500000  0.12500000  1
  Zr  Zr49  1  0.62500000  0.37500000  0.37500000  1
  Zr  Zr50  1  0.87500000  0.62500000  0.87500000  1
  Zr  Zr51  1  0.87500000  0.37500000  0.12500000  1
  Zr  Zr52  1  0.00000000  0.18810300  0.00000000  1
  Zr  Zr53  1  0.06189700  0.25000000  0.25000000  1
  Zr  Zr54  1  0.93810300  0.75000000  0.25000000  1
  Zr  Zr55  1  0.75000000  0.93810300  0.25000000  1
  Zr  Zr56  1  0.75000000  0.25000000  0.56189700  1
  Zr  Zr57  1  0.75000000  0.25000000  0.93810300  1
  Zr  Zr58  1  0.00000000  0.50000000  0.68810300  1
  Zr  Zr59  1  0.68810300  0.50000000  0.00000000  1
  Zr  Zr60  1  0.81189700  0.00000000  0.00000000  1
  Zr  Zr61  1  0.00000000  0.50000000  0.31189700  1
  Zr  Zr62  1  0.75000000  0.56189700  0.25000000  1
  Zr  Zr63  1  0.00000000  0.81189700  0.00000000  1
  Fe  Fe64  1  0.34386500  0.84386500  0.34386500  1
  Fe  Fe65  1  0.40613500  0.09386500  0.09386500  1
  Fe  Fe66  1  0.59386500  0.90613500  0.09386500  1
  Fe  Fe67  1  0.59386500  0.09386500  0.90613500  1
  Fe  Fe68  1  0.15613500  0.84386500  0.15613500  1
  Fe  Fe69  1  0.15613500  0.65613500  0.34386500  1
  Fe  Fe70  1  0.34386500  0.65613500  0.15613500  1
  Fe  Fe71  1  0.40613500  0.90613500  0.90613500  1
  Fe  Fe72  1  0.34386500  0.34386500  0.84386500  1
  Fe  Fe73  1  0.40613500  0.59386500  0.59386500  1
  Fe  Fe74  1  0.59386500  0.40613500  0.59386500  1
  Fe  Fe75  1  0.59386500  0.59386500  0.40613500  1
  Fe  Fe76  1  0.15613500  0.34386500  0.65613500  1
  Fe  Fe77  1  0.15613500  0.15613500  0.84386500  1
  Fe  Fe78  1  0.34386500  0.15613500  0.65613500  1
  Fe  Fe79  1  0.40613500  0.40613500  0.40613500  1
  Fe  Fe80  1  0.84386500  0.84386500  0.84386500  1
  Fe  Fe81  1  0.90613500  0.09386500  0.59386500  1
  Fe  Fe82  1  0.09386500  0.90613500  0.59386500  1
  Fe  Fe83  1  0.09386500  0.09386500  0.40613500  1
  Fe  Fe84  1  0.65613500  0.84386500  0.65613500  1
  Fe  Fe85  1  0.65613500  0.65613500  0.84386500  1
  Fe  Fe86  1  0.84386500  0.65613500  0.65613500  1
  Fe  Fe87  1  0.90613500  0.90613500  0.40613500  1
  Fe  Fe88  1  0.84386500  0.34386500  0.34386500  1
  Fe  Fe89  1  0.90613500  0.59386500  0.09386500  1
  Fe  Fe90  1  0.09386500  0.40613500  0.09386500  1
  Fe  Fe91  1  0.09386500  0.59386500  0.90613500  1
  Fe  Fe92  1  0.65613500  0.34386500  0.15613500  1
  Fe  Fe93  1  0.65613500  0.15613500  0.34386500  1
  Fe  Fe94  1  0.84386500  0.15613500  0.15613500  1
  Fe  Fe95  1  0.90613500  0.40613500  0.90613500  1
