data_[Hf2Re2Mo28]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  Re  1.9000  1.3500  0.7125
  Mo  2.1600  1.4500  0.7750
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [6.3507]
_cell_length_b [8.9810]
_cell_length_c [8.9869]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [HfReMo14]
_chemical_formula_sum '[Hf2 Re2 Mo28]'
_cell_volume [512.5723]
_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
[
  Hf  Hf0  2  0.0000  0.5000  0.5000  1
  Re  Re1  2  0.0000  0.0000  0.5000  1
  Mo  Mo2  8  0.0000  0.2497  0.2496  1
  Mo  Mo3  8  0.2474  0.0000  0.2455  1
  Mo  Mo4  4  0.2500  0.2500  0.0000  1
  Mo  Mo5  4  0.2500  0.2500  0.5000  1
  Mo  Mo6  2  0.0000  0.0000  0.0000  1
  Mo  Mo7  2  0.0000  0.5000  0.0000  1
]