data_[Zr14Fe6]
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 [P6_3mc]
_cell_length_a [8.8665]
_cell_length_b [8.8665]
_cell_length_c [5.6298]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [Zr7Fe3]
_chemical_formula_sum '[Zr14 Fe6]'
_cell_volume [383.2885]
_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  6  0.0752  0.5376  0.5612  1
  Zr  Zr1  6  0.1275  0.2550  0.2732  1
  Zr  Zr2  2  0.3333  0.6667  0.0541  1
  Fe  Fe3  6  0.1873  0.3747  0.8095  1
]