data_[Gd4B2S1I1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Gd  1.2000  1.8000  1.0750
  B  2.0400  0.8500  0.4100
  S  2.5800  1.0000  0.8800
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P-6m2]
_cell_length_a [3.8839]
_cell_length_b [3.8839]
_cell_length_c [14.3580]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [187]
_chemical_formula_structural [Gd4B2SI]
_chemical_formula_sum '[Gd4 B2 S1 I1]'
_cell_volume [187.5642]
_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
[
  Gd  Gd0  2  0.0000  0.0000  0.1280  1
  Gd  Gd1  2  0.6667  0.3333  0.3291  1
  B  B2  2  0.3333  0.6667  0.2365  1
  S  S3  1  0.6667  0.3333  0.0000  1
  I  I4  1  0.0000  0.0000  0.5000  1
]