data_[Gd6Sc4S14]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Gd  1.2000  1.8000  1.0750
  Sc  1.3600  1.6000  0.8850
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.4875]
_cell_length_b [3.7924]
_cell_length_c [11.4966]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.4180]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Gd3Sc2S7]
_chemical_formula_sum '[Gd6 Sc4 S14]'
_cell_volume [524.8538]
_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
[
  Gd  Gd0  4  0.1946  0.5000  0.7955  1.0
  Gd  Gd1  2  0.0000  0.0000  0.0000  1.0
  Sc  Sc2  4  0.1120  0.0000  0.4298  1.0
  S  S3  4  0.0301  0.0000  0.7746  1.0
  S  S4  4  0.1629  0.5000  0.0549  1.0
  S  S5  4  0.2347  0.5000  0.3640  1.0
  S  S6  2  0.0000  0.5000  0.5000  1.0
]