data_[Zr2Fe10]
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 [C2/m]
_cell_length_a [9.2463]
_cell_length_b [3.0529]
_cell_length_c [5.8874]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.3568]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [ZrFe5]
_chemical_formula_sum '[Zr2 Fe10]'
_cell_volume [157.7309]
_cell_formula_units_Z [2]
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  0.5000  0.5000  1
  Fe  Fe1  4  0.1730  0.0000  0.8516  1
  Fe  Fe2  4  0.1732  0.0000  0.3172  1
  Fe  Fe3  2  0.0000  0.5000  0.0000  1
]