data_[Ba8Ge4Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  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 [14.2184]
_cell_length_b [6.6050]
_cell_length_c [9.0625]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.5790]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ba2GeSe3]
_chemical_formula_sum '[Ba8 Ge4 Se12]'
_cell_volume [806.7320]
_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  8  0.1703  0.4999  0.5851  1
  Ge  Ge1  4  0.0000  0.0402  0.7500  1
  Se  Se2  8  0.1506  0.0008  0.5755  1
  Se  Se3  4  0.0000  0.4237  0.7500  1
]