data_[Hf3Cr6Sn3Se18]
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
  Sn  1.9600  1.4500  0.8300
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [6.7390]
_cell_length_b [6.7390]
_cell_length_c [17.8826]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [HfCr2SnSe6]
_chemical_formula_sum '[Hf3 Cr6 Sn3 Se18]'
_cell_volume [703.3156]
_cell_formula_units_Z [3]
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  3  0.0000  0.0000  0.6806  1
  Cr  Cr1  3  0.0000  0.0000  0.4901  1
  Cr  Cr2  3  0.0000  0.0000  0.9926  1
  Sn  Sn3  3  0.0000  0.0000  0.1892  1
  Se  Se4  9  0.0062  0.3605  0.7460  1
  Se  Se5  9  0.0110  0.6171  0.2490  1
]