data_[Rb4Ba4In4Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Rb  0.8200  2.3500  1.6600
  Ba  0.8900  2.1500  1.4900
  In  1.7800  1.5500  0.9400
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [17.5304]
_cell_length_b [5.5134]
_cell_length_c [9.2757]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.5651]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [RbBaInSe3]
_chemical_formula_sum '[Rb4 Ba4 In4 Se12]'
_cell_volume [867.7057]
_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  0.1487  0.5000  0.0684  1
  Ba  Ba1  4  0.1472  0.5000  0.5738  1
  In  In2  4  0.0054  0.0000  0.2639  1
  Se  Se3  4  0.0023  0.5000  0.2684  1
  Se  Se4  4  0.1465  0.0000  0.7991  1
  Se  Se5  4  0.1584  0.0000  0.3451  1
]