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 [Cm]
_cell_length_a [9.2189]
_cell_length_b [3.2099]
_cell_length_c [7.4945]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.2034]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [TaSe]
_chemical_formula_sum '[Ta6 Se6]'
_cell_volume [214.0134]
_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  0.0172  0.0000  0.5860  1
  Ta  Ta1  2  0.1706  0.5000  0.3339  1
  Ta  Ta2  2  0.2374  0.5000  0.9245  1
  Se  Se3  2  0.0500  0.0000  0.0311  1
  Se  Se4  2  0.3100  0.0000  0.6756  1
  Se  Se5  2  0.3814  0.0000  0.2821  1
]