data_[Ba4Ga8Sn4Se24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Ga  1.8100  1.3000  0.7600
  Sn  1.9600  1.4500  0.8300
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [13.9077]
_cell_length_b [13.5739]
_cell_length_c [7.3444]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.9109]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [BaGa2SnSe6]
_chemical_formula_sum '[Ba4 Ga8 Sn4 Se24]'
_cell_volume [1267.5014]
_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
[
  Ba  Ba0  4  0.0000  0.3397  0.7500  1.0
  Ga  Ga1  8  0.2241  0.4157  0.3301  1.0
  Sn  Sn2  4  0.0000  0.1801  0.2500  1.0
  Se  Se3  8  0.0905  0.0978  0.5976  1.0
  Se  Se4  8  0.1403  0.4685  0.5449  1.0
  Se  Se5  8  0.1560  0.2523  0.1876  1.0
]