data_[Hf2Mo2Se2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  Mo  2.1600  1.4500  0.7750
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [5.5535]
_cell_length_b [3.3704]
_cell_length_c [6.5038]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.1971]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [HfMoSe]
_chemical_formula_sum '[Hf2 Mo2 Se2]'
_cell_volume [111.0388]
_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  0.2546  0.5000  0.4021  1
  Mo  Mo1  2  0.0567  0.0000  0.0349  1
  Se  Se2  2  0.0822  0.5000  0.7431  1
]