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 [C2/m]
_cell_length_a [14.5594]
_cell_length_b [3.4817]
_cell_length_c [9.1578]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.4524]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [TaSe2]
_chemical_formula_sum '[Ta6 Se12]'
_cell_volume [425.8740]
_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  4  0.1522  0.5000  0.3059  1.0
  Ta  Ta1  2  0.0000  0.0000  0.0000  1.0
  Se  Se2  4  0.0197  0.0000  0.3014  1.0
  Se  Se3  4  0.1410  0.5000  0.0223  1.0
  Se  Se4  4  0.2018  0.5000  0.6257  1.0
]