data_[Rb4Hf4Cu4Se12]
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
  Cu  1.9000  1.3500  0.8200
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.9066]
_cell_length_b [15.5778]
_cell_length_c [10.2065]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [RbHfCuSe3]
_chemical_formula_sum '[Rb4 Hf4 Cu4 Se12]'
_cell_volume [621.1350]
_cell_formula_units_Z [4]
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  0.2524  0.2500  1.0
  Hf  Hf1  4  0.0000  0.0000  0.0000  1.0
  Cu  Cu2  4  0.0000  0.4683  0.7500  1.0
  Se  Se3  8  0.0000  0.3835  0.5503  1.0
  Se  Se4  4  0.0000  0.0636  0.7500  1.0
]