data_[Hf18Cr6Se36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  Cr  1.6600  1.4000  0.9400
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [10.7844]
_cell_length_b [10.7844]
_cell_length_c [13.8120]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Hf3CrSe6]
_chemical_formula_sum '[Hf18 Cr6 Se36]'
_cell_volume [1391.1744]
_cell_formula_units_Z [6]
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  18  0.0378  0.4486  0.3753  1
  Cr  Cr1  3  -0.0000  0.0000  0.5000  1
  Cr  Cr2  3  0.0000  0.0000  0.0000  1
  Se  Se3  18  0.0080  0.8063  0.1144  1
  Se  Se4  18  0.0344  0.1933  0.3739  1
]