data_[Ba2Ge2Se8]
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 [P-1]
_cell_length_a [6.3959]
_cell_length_b [7.5437]
_cell_length_c [8.5287]
_cell_angle_alpha [114.2210]
_cell_angle_beta [108.7384]
_cell_angle_gamma [92.5525]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [BaGeSe4]
_chemical_formula_sum '[Ba2 Ge2 Se8]'
_cell_volume [347.8955]
_cell_formula_units_Z [2]
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  2  0.1924  0.7202  0.9420  1
  Ge  Ge1  1  0.0000  0.0000  0.5000  1
  Ge  Ge2  1  0.5000  0.5000  0.5000  1
  Se  Se3  2  0.0938  0.3405  0.5108  1
  Se  Se4  2  0.2353  0.2613  0.8691  1
  Se  Se5  2  0.3431  0.2015  0.1416  1
  Se  Se6  2  0.3586  0.8524  0.4357  1
]