data_[Ta4Se8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ta  1.5000  1.4500  0.8200
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P-6m2]
_cell_length_a [3.4722]
_cell_length_b [3.4722]
_cell_length_c [27.5855]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [187]
_chemical_formula_structural [TaSe2]
_chemical_formula_sum '[Ta4 Se8]'
_cell_volume [288.0125]
_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
[
  Ta  Ta0  2  0.6667  0.3333  0.7496  1.0
  Ta  Ta1  1  0.3333  0.6667  0.0000  1.0
  Ta  Ta2  1  0.6667  0.3333  0.5000  1.0
  Se  Se3  2  0.0000  0.0000  0.1895  1.0
  Se  Se4  2  0.0000  0.0000  0.3113  1.0
  Se  Se5  2  0.3333  0.6667  0.5608  1.0
  Se  Se6  2  0.6667  0.3333  0.0609  1.0
]