data_[Ga8Se8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ga  1.8100  1.3000  0.7600
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [3.8126]
_cell_length_b [3.8126]
_cell_length_c [35.1047]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [GaSe]
_chemical_formula_sum '[Ga8 Se8]'
_cell_volume [441.9143]
_cell_formula_units_Z [8]
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
[
  Ga  Ga0  2  0.0000  0.0000  0.0348  1.0
  Ga  Ga1  2  0.0000  0.0000  0.4645  1.0
  Ga  Ga2  2  0.3333  0.6667  0.7133  1.0
  Ga  Ga3  2  0.3333  0.6667  0.7836  1.0
  Se  Se4  2  0.0000  0.0000  0.1800  1.0
  Se  Se5  2  0.0000  0.0000  0.3169  1.0
  Se  Se6  2  0.3333  0.6667  0.4310  1.0
  Se  Se7  2  0.3333  0.6667  0.5683  1.0
]