data_[Ta8Se8]
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 [Pma2]
_cell_length_a [8.7128]
_cell_length_b [21.3394]
_cell_length_c [7.2398]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [28]
_chemical_formula_structural [TaSe]
_chemical_formula_sum '[Ta8 Se8]'
_cell_volume [1346.0573]
_cell_formula_units_Z [8]
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  0.0914  0.9471  0.5548  1
  Ta  Ta1  2  0.0000  0.0000  0.8762  1
  Ta  Ta2  2  0.2500  0.0642  0.3994  1
  Se  Se3  4  0.0495  0.1485  0.4480  1
  Se  Se4  2  0.0000  0.0000  0.2390  1
  Se  Se5  2  0.2500  0.0432  0.7469  1
]