data_[Hf3Hg3Se6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  Hg  2.0000  1.5000  1.2450
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [3.7605]
_cell_length_b [3.7605]
_cell_length_c [29.5550]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [HfHgSe2]
_chemical_formula_sum '[Hf3 Hg3 Se6]'
_cell_volume [361.9487]
_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  0.7949  1.0
  Hg  Hg1  3  0.0000  0.0000  0.9647  1.0
  Se  Se2  3  0.0000  0.0000  0.1817  1.0
  Se  Se3  3  0.0000  0.0000  0.4082  1.0
]