data_[Ta4Se12]
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 [P2_1/m]
_cell_length_a [10.3746]
_cell_length_b [3.5192]
_cell_length_c [10.8965]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.3104]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [TaSe3]
_chemical_formula_sum '[Ta4 Se12]'
_cell_volume [375.4486]
_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  0.0420  0.7500  0.3330  1.0
  Ta  Ta1  2  0.3715  0.7500  0.8098  1.0
  Se  Se2  2  0.0683  0.2500  0.1633  1.0
  Se  Se3  2  0.1183  0.7500  0.6024  1.0
  Se  Se4  2  0.2046  0.2500  0.8675  1.0
  Se  Se5  2  0.2469  0.2500  0.3944  1.0
  Se  Se6  2  0.4114  0.2500  0.6442  1.0
  Se  Se7  2  0.4304  0.7500  0.0807  1.0
]