data_[Zr8Fe4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Fe  1.8300  1.4000  0.8525
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [6.5153]
_cell_length_b [4.3517]
_cell_length_c [7.9827]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Zr2Fe]
_chemical_formula_sum '[Zr8 Fe4]'
_cell_volume [226.3304]
_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
[
  Zr  Zr0  4  0.0127  0.7500  0.3300  1.0
  Zr  Zr1  4  0.1464  0.7500  0.9164  1.0
  Fe  Fe2  4  0.2424  0.7500  0.5845  1.0
]