data_[Ga4B4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ga  1.8100  1.3000  0.7600
  B  2.0400  0.8500  0.4100
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.5619]
_cell_length_b [12.3009]
_cell_length_c [5.8501]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.8158]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [GaBS3]
_chemical_formula_sum '[Ga4 B4 S12]'
_cell_volume [431.9993]
_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  0.1060  0.6229  0.0233  1
  B  B1  4  0.4194  0.2278  0.9227  1
  S  S2  4  0.1589  0.1881  0.2090  1
  S  S3  4  0.2970  0.0991  0.0030  1
  S  S4  4  0.4066  0.6999  0.7663  1
]