data_[Zr8Ta8Fe8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Ta  1.5000  1.4500  0.8200
  Fe  1.8300  1.4000  0.8525
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.1997]
_cell_length_b [4.2185]
_cell_length_c [10.0115]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.8312]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [ZrTaFe]
_chemical_formula_sum '[Zr8 Ta8 Fe8]'
_cell_volume [421.6193]
_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  0.0862  0.5000  0.1594  1.0
  Zr  Zr1  4  0.0890  0.0000  0.6512  1.0
  Ta  Ta2  4  0.1381  0.0000  0.9631  1.0
  Ta  Ta3  4  0.2150  0.0000  0.3845  1.0
  Fe  Fe4  4  0.0936  0.5000  0.4261  1.0
  Fe  Fe5  4  0.1769  0.5000  0.8375  1.0
]