data_[Zr9Ta3Fe24]
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 [R3m]
_cell_length_a [4.9379]
_cell_length_b [4.9379]
_cell_length_c [24.2558]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Zr3TaFe8]
_chemical_formula_sum '[Zr9 Ta3 Fe24]'
_cell_volume [512.1876]
_cell_formula_units_Z [3]
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  3  0.0000  0.0000  0.0009  1.0
  Zr  Zr1  3  0.0000  0.0000  0.4992  1.0
  Zr  Zr2  3  0.0000  0.0000  0.6251  1.0
  Ta  Ta3  3  0.0000  0.0000  0.1249  1.0
  Fe  Fe4  9  0.0004  0.5002  0.0638  1.0
  Fe  Fe5  9  0.1674  0.3348  0.8946  1.0
  Fe  Fe6  3  0.0000  0.0000  0.3126  1.0
  Fe  Fe7  3  0.0000  0.0000  0.8122  1.0
]