data_[Zr2Al2Mo8]
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 [P-3m1]
_cell_length_a [5.3857]
_cell_length_b [5.3857]
_cell_length_c [8.4369]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [ZrAlMo4]
_chemical_formula_sum '[Zr2 Al2 Mo8]'
_cell_volume [211.9356]
_cell_formula_units_Z [2]
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  2  0.3333  0.6667  0.0611  1
  Al  Al1  2  0.3333  0.6667  0.4321  1
  Mo  Mo2  6  0.1721  0.8279  0.7410  1
  Mo  Mo3  1  0.0000  0.0000  0.0000  1
  Mo  Mo4  1  0.0000  0.0000  0.5000  1
]