data_[Ga2Sn2S6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ga  1.8100  1.3000  0.7600
  Sn  1.9600  1.4500  0.8300
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [3.7847]
_cell_length_b [6.3802]
_cell_length_c [10.5429]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.1004]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [GaSnS3]
_chemical_formula_sum '[Ga2 Sn2 S6]'
_cell_volume [252.0411]
_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  0.0933  0.9415  0.2470  1.0
  Sn  Sn1  2  0.3743  0.9992  0.6607  1.0
  S  S2  2  0.0821  0.2926  0.2112  1.0
  S  S3  2  0.1504  0.7685  0.4446  1.0
  S  S4  2  0.4470  0.2923  0.8506  1.0
]