data_[Ta8Se16]
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 [C222_1]
_cell_length_a [3.4736]
_cell_length_b [6.0142]
_cell_length_c [27.8212]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [20]
_chemical_formula_structural [TaSe2]
_chemical_formula_sum '[Ta8 Se16]'
_cell_volume [581.2027]
_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  8  0.2425  0.0018  0.6236  1.0
  Se  Se1  8  0.2425  0.3315  0.4368  1.0
  Se  Se2  8  0.2426  0.3315  0.3161  1.0
]