data_[Ba8Se4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.6228]
_cell_length_b [4.2962]
_cell_length_c [11.6423]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.4847]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba2Se]
_chemical_formula_sum '[Ba8 Se4]'
_cell_volume [544.0913]
_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  0.0600  0.5000  0.8737  1
  Ba  Ba1  4  0.1878  0.0000  0.6268  1
  Se  Se2  4  0.1774  0.0000  0.1266  1
]