data_[Ge2B2Se8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ge  2.0100  1.2500  0.7700
  B  2.0400  0.8500  0.4100
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.8784]
_cell_length_b [4.8788]
_cell_length_c [13.8288]
_cell_angle_alpha [79.9782]
_cell_angle_beta [79.9569]
_cell_angle_gamma [89.9809]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [GeBSe4]
_chemical_formula_sum '[Ge2 B2 Se8]'
_cell_volume [318.9931]
_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
[
  Ge  Ge0  2  0.3708  0.1204  0.7508  1
  B  B1  2  0.1292  0.3796  0.2490  1
  Se  Se2  2  0.0398  0.7896  0.8569  1
  Se  Se3  2  0.1446  0.4517  0.6449  1
  Se  Se4  2  0.2979  0.1059  0.3551  1
  Se  Se5  2  0.4029  0.6533  0.1431  1
]