data_[Zr9Ta3Al24]
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
  Al  1.6100  1.2500  0.6750
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [5.2703]
_cell_length_b [5.2703]
_cell_length_c [25.7820]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Zr3TaAl8]
_chemical_formula_sum '[Zr9 Ta3 Al24]'
_cell_volume [620.1691]
_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  0.0017  1.0
  Zr  Zr1  3  0.0000  0.0000  0.4983  1.0
  Zr  Zr2  3  0.0000  0.0000  0.6255  1.0
  Ta  Ta3  3  0.0000  0.0000  0.1249  1.0
  Al  Al4  9  0.0001  0.5001  0.0630  1.0
  Al  Al5  9  0.1670  0.3340  0.8952  1.0
  Al  Al6  3  0.0000  0.0000  0.3126  1.0
  Al  Al7  3  0.0000  0.0000  0.8122  1.0
]