data_[Zr9Al24Mo3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Al  1.6100  1.2500  0.6750
  Mo  2.1600  1.4500  0.7750
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [5.2370]
_cell_length_b [5.2370]
_cell_length_c [25.7825]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Zr3Al8Mo]
_chemical_formula_sum '[Zr9 Al24 Mo3]'
_cell_volume [612.3731]
_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  0.0031  1.0
  Zr  Zr1  3  0.0000  0.0000  0.4982  1.0
  Zr  Zr2  3  0.0000  0.0000  0.6253  1.0
  Al  Al3  9  0.0004  0.5002  0.5617  1.0
  Al  Al4  9  0.0015  0.5007  0.0632  1.0
  Al  Al5  3  0.0000  0.0000  0.3131  1.0
  Al  Al6  3  0.0000  0.0000  0.8124  1.0
  Mo  Mo7  3  0.0000  0.0000  0.1234  1.0
]