data_[Ge2As2Se5]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ge  2.0100  1.2500  0.7700
  As  2.1800  1.1500  0.6600
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [3.8921]
_cell_length_b [3.8921]
_cell_length_c [16.5029]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Ge2As2Se5]
_chemical_formula_sum '[Ge2 As2 Se5]'
_cell_volume [216.5022]
_cell_formula_units_Z [1]
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  0.3333  0.6667  0.8968  1.0
  As  As1  2  0.0000  0.0000  0.3103  1.0
  Se  Se2  2  0.3333  0.6667  0.2022  1.0
  Se  Se3  2  0.3333  0.6667  0.6051  1.0
  Se  Se4  1  0.0000  0.0000  0.0000  1.0
]