data_[Rb4Hf4Mg2Se12]
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
  Mg  1.3100  1.5000  0.8600
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.7878]
_cell_length_b [11.7838]
_cell_length_c [8.4849]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.0549]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Rb2Hf2MgSe6]
_chemical_formula_sum '[Rb4 Hf4 Mg2 Se12]'
_cell_volume [655.3848]
_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
[
  Rb  Rb0  4  0.0000  0.1640  0.0000  1.0
  Hf  Hf1  4  0.0000  0.3331  0.5000  1.0
  Mg  Mg2  2  0.0000  0.0000  0.5000  1.0
  Se  Se3  8  0.2316  0.1708  0.6847  1.0
  Se  Se4  4  0.2149  0.5000  0.6853  1.0
]