data_[Ta6Se6]
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]
_cell_length_a [6.6993]
_cell_length_b [19.0481]
_cell_length_c [7.5721]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.6118]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [3]
_chemical_formula_structural [TaSe]
_chemical_formula_sum '[Ta6 Se6]'
_cell_volume [898.3357]
_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  2  0.0736  0.4944  0.3032  1
  Ta  Ta1  2  0.2687  0.4861  0.0226  1
  Ta  Ta2  2  0.3285  0.5174  0.6964  1
  Se  Se3  2  0.1805  0.3903  0.7667  1
  Se  Se4  1  0.0000  0.5861  0.0000  1
  Se  Se5  1  0.0000  0.6027  0.5000  1
  Se  Se6  1  0.5000  0.4373  0.5000  1
  Se  Se7  1  0.5000  0.5975  0.0000  1
]