data_[Al16Re2Mo4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Al  1.6100  1.2500  0.6750
  Re  1.9000  1.3500  0.7125
  Mo  2.1600  1.4500  0.7750
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.0845]
_cell_length_b [3.7778]
_cell_length_c [9.8262]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.3449]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Al8ReMo2]
_chemical_formula_sum '[Al16 Re2 Mo4]'
_cell_volume [331.7526]
_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
[
  Al  Al0  4  0.0395  0.5000  0.8272  1
  Al  Al1  4  0.1334  0.5000  0.4568  1
  Al  Al2  4  0.1852  0.0000  0.2752  1
  Al  Al3  4  0.2266  0.5000  0.0882  1
  Re  Re4  2  0.0000  0.0000  0.0000  1
  Mo  Mo5  4  0.0946  0.0000  0.6621  1
]