data_[Rb3Hf3Se6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Rb  0.8200  2.3500  1.6600
  Hf  1.3000  1.5500  0.8500
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [3.8811]
_cell_length_b [3.8811]
_cell_length_c [24.6055]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [RbHfSe2]
_chemical_formula_sum '[Rb3 Hf3 Se6]'
_cell_volume [320.9827]
_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
[
  Rb  Rb0  3  0.0000  0.0000  0.4980  1
  Hf  Hf1  3  0.0000  0.0000  0.6676  1
  Se  Se2  3  0.0000  0.0000  0.0644  1
  Se  Se3  3  0.0000  0.0000  0.2701  1
]