data_[Ba4Gd2Os2S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Gd  1.2000  1.8000  1.0750
  Os  2.2000  1.3000  0.6730
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [I4/m]
_cell_length_a [6.9655]
_cell_length_b [6.9655]
_cell_length_c [10.2340]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [87]
_chemical_formula_structural [Ba2GdOsS6]
_chemical_formula_sum '[Ba4 Gd2 Os2 S12]'
_cell_volume [496.5306]
_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
[
  Ba  Ba0  4  0.0000  0.5000  0.2500  1
  Gd  Gd1  2  0.0000  0.0000  0.0000  1
  Os  Os2  2  0.0000  0.0000  0.5000  1
  S  S3  8  0.1786  0.2895  0.5000  1
  S  S4  4  0.0000  0.0000  0.2658  1
]