data_[Ta6Se12]
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 [R3m]
_cell_length_a [3.4934]
_cell_length_b [3.4934]
_cell_length_c [40.8127]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [TaSe2]
_chemical_formula_sum '[Ta6 Se12]'
_cell_volume [431.3463]
_cell_formula_units_Z [6]
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  3  0.0000  0.0000  0.0831  1.0
  Ta  Ta1  3  0.0000  0.0000  0.9168  1.0
  Se  Se2  3  0.0000  0.0000  0.2095  1.0
  Se  Se3  3  0.0000  0.0000  0.3756  1.0
  Se  Se4  3  0.0000  0.0000  0.4574  1.0
  Se  Se5  3  0.0000  0.0000  0.6242  1.0
]