data_[Ge1Sb4Se7]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ge  2.0100  1.2500  0.7700
  Sb  2.0500  1.4500  0.8300
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [4.0577]
_cell_length_b [4.0577]
_cell_length_c [23.5037]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [GeSb4Se7]
_chemical_formula_sum '[Ge1 Sb4 Se7]'
_cell_volume [335.1420]
_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  1  0.0000  0.0000  0.5000  1.0
  Sb  Sb1  2  0.3333  0.6667  0.9195  1.0
  Sb  Sb2  2  0.3333  0.6667  0.6499  1.0
  Se  Se3  2  0.0000  0.0000  0.2841  1.0
  Se  Se4  2  0.3333  0.6667  0.4315  1.0
  Se  Se5  2  0.3333  0.6667  0.1470  1.0
  Se  Se6  1  0.0000  0.0000  0.0000  1.0
]