data_[Ga2Se2S8]
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
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [3.9186]
_cell_length_b [8.6613]
_cell_length_c [11.6321]
_cell_angle_alpha [101.0973]
_cell_angle_beta [99.5619]
_cell_angle_gamma [97.0066]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [GaSeS4]
_chemical_formula_sum '[Ga2 Se2 S8]'
_cell_volume [377.1650]
_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
[
  Ga  Ga0  2  0.2043  0.0386  0.7342  1
  Se  Se1  2  0.4718  0.6726  0.8202  1
  S  S2  2  0.0255  0.8984  0.4398  1
  S  S3  2  0.2916  0.7461  0.9878  1
  S  S4  2  0.3417  0.2762  0.8685  1
  S  S5  2  0.3649  0.1240  0.2722  1
]