data_[Zr6Fe6]
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 [Pmc2_1]
_cell_length_a [4.0948]
_cell_length_b [9.3796]
_cell_length_c [5.2653]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [26]
_chemical_formula_structural [ZrFe]
_chemical_formula_sum '[Zr6 Fe6]'
_cell_volume [202.2298]
_cell_formula_units_Z [6]
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  2  0.0000  0.0944  0.3622  1
  Zr  Zr1  2  0.0000  0.4067  0.5840  1
  Zr  Zr2  2  0.5000  0.1570  0.8268  1
  Fe  Fe3  2  0.0000  0.2870  0.0480  1
  Fe  Fe4  2  0.5000  0.3080  0.2908  1
  Fe  Fe5  2  0.5000  0.4451  0.8879  1
]