data_[Ga1S3I1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ga  1.8100  1.3000  0.7600
  S  2.5800  1.0000  0.8800
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [3.9469]
_cell_length_b [5.8141]
_cell_length_c [7.8392]
_cell_angle_alpha [77.3702]
_cell_angle_beta [85.7233]
_cell_angle_gamma [74.6151]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [GaS3I]
_chemical_formula_sum '[Ga1 S3 I1]'
_cell_volume [169.2195]
_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
[
  Ga  Ga0  1  0.9665  0.0478  0.5962  1
  S  S1  1  0.1875  0.4251  0.8298  1
  S  S2  1  0.2918  0.7547  0.8087  1
  S  S3  1  0.3790  0.3083  0.5966  1
  I  I4  1  0.9114  0.9743  0.2944  1
]