data_[Ga8Se12]
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 [Pba2]
_cell_length_a [7.6375]
_cell_length_b [11.8770]
_cell_length_c [18.3530]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [32]
_chemical_formula_structural [Ga2Se3]
_chemical_formula_sum '[Ga8 Se12]'
_cell_volume [1664.8126]
_cell_formula_units_Z [4]
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  4  0.2111  0.6857  0.4781  1
  Ga  Ga1  2  0.0000  0.0000  0.5492  1
  Ga  Ga2  2  0.0000  0.5000  0.5591  1
  Se  Se3  4  0.0045  0.8183  0.4253  1
  Se  Se4  4  0.1570  0.6530  0.6080  1
  Se  Se5  4  0.1579  0.4811  0.4344  1
]