data_[Zr8V8Fe8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  V  1.6300  1.3500  0.7775
  Fe  1.8300  1.4000  0.8525
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [8.1940]
_cell_length_b [5.1219]
_cell_length_c [8.8395]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [ZrVFe]
_chemical_formula_sum '[Zr8 V8 Fe8]'
_cell_volume [370.9824]
_cell_formula_units_Z [8]
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  0.1807  0.0000  0.6660  1.0
  Zr  Zr1  4  0.3071  0.0000  0.3327  1.0
  V  V2  4  0.2322  0.0000  0.9981  1.0
  V  V3  4  0.5000  0.2487  0.5850  1.0
  Fe  Fe4  4  0.0000  0.2420  0.4138  1.0
  Fe  Fe5  2  0.0000  0.0000  0.1736  1.0
  Fe  Fe6  2  0.5000  0.0000  0.8352  1.0
]