data_[Ba6Ge2Se8]
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 [Pmn2_1]
_cell_length_a [12.9141]
_cell_length_b [6.6396]
_cell_length_c [6.6372]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [Ba3GeSe4]
_chemical_formula_sum '[Ba6 Ge2 Se8]'
_cell_volume [569.1012]
_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  4  0.2500  0.7507  0.0592  1.0
  Ba  Ba1  2  0.0000  0.7565  0.5644  1.0
  Ge  Ge2  2  0.0000  0.2118  0.0194  1.0
  Se  Se3  4  0.2434  0.2514  0.0586  1.0
  Se  Se4  2  0.0000  0.2482  0.6358  1.0
  Se  Se5  2  0.0000  0.8288  0.0600  1.0
]