data_[Ba4Nb4Se16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Nb  1.6000  1.4500  0.8200
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.2772]
_cell_length_b [13.5219]
_cell_length_c [6.2026]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.6954]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [BaNbSe4]
_chemical_formula_sum '[Ba4 Nb4 Se16]'
_cell_volume [682.5340]
_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  0.3606  0.7500  1
  Nb  Nb1  4  0.0000  0.0006  0.7500  1
  Se  Se2  8  0.0996  0.1511  0.0759  1
  Se  Se3  8  0.2474  0.4382  0.3234  1
]