data_[Sb5Se8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sb  2.0500  1.4500  0.8300
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P6mm]
_cell_length_a [9.1000]
_cell_length_b [9.1000]
_cell_length_c [19.4355]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [183]
_chemical_formula_structural [Sb5Se8]
_chemical_formula_sum '[Sb5 Se8]'
_cell_volume [1393.8312]
_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
[
  Sb  Sb0  3  0.0000  0.5000  0.5535  1
  Sb  Sb1  2  0.3333  0.6667  0.3971  1
  Se  Se2  6  0.1913  0.3826  0.4658  1
  Se  Se3  2  0.3333  0.6667  0.6253  1
]