data_[Ba4Ge4Se12]
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/m]
_cell_length_a [12.0843]
_cell_length_b [9.7252]
_cell_length_c [5.3463]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.8497]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [BaGeSe3]
_chemical_formula_sum '[Ba4 Ge4 Se12]'
_cell_volume [626.8987]
_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  0.1932  0.0000  0.2630  1.0
  Ge  Ge1  4  0.0000  0.3313  0.5000  1.0
  Se  Se2  8  0.1324  0.2070  0.7438  1.0
  Se  Se3  4  0.1036  0.5000  0.2711  1.0
]