data_[Ba4Ga8Ge4Se24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Ga  1.8100  1.3000  0.7600
  Ge  2.0100  1.2500  0.7700
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [13.1389]
_cell_length_b [14.3565]
_cell_length_c [7.3213]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.3126]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [BaGa2GeSe6]
_chemical_formula_sum '[Ba4 Ga8 Ge4 Se24]'
_cell_volume [1258.5433]
_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
[
  Ba  Ba0  4  0.0000  0.3471  0.7500  1.0
  Ga  Ga1  8  0.2407  0.4175  0.3577  1.0
  Ge  Ge2  4  0.0000  0.2004  0.2500  1.0
  Se  Se3  8  0.0652  0.1165  0.5613  1.0
  Se  Se4  8  0.1548  0.4734  0.5710  1.0
  Se  Se5  8  0.1555  0.2671  0.2043  1.0
]