data_[Ge6As4Se6]
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 [C2]
_cell_length_a [5.8312]
_cell_length_b [12.9157]
_cell_length_c [18.8364]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Ge3As2Se3]
_chemical_formula_sum '[Ge6 As4 Se6]'
_cell_volume [1418.6326]
_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  4  0.1234  0.1516  0.9289  1
  Ge  Ge1  2  0.0000  0.8561  0.0000  1
  As  As2  4  0.1665  0.5698  0.9569  1
  Se  Se3  4  0.0280  0.7312  0.8982  1
  Se  Se4  2  0.0000  0.3114  0.0000  1
]