data_[Ta8Se12]
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 [14.3611]
_cell_length_b [3.3484]
_cell_length_c [12.1690]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.6316]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ta2Se3]
_chemical_formula_sum '[Ta8 Se12]'
_cell_volume [481.4935]
_cell_formula_units_Z [4]
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  0.0864  0.5000  0.1410  1.0
  Ta  Ta1  4  0.2419  0.0000  0.3932  1.0
  Se  Se2  4  0.0861  0.5000  0.3531  1.0
  Se  Se3  4  0.0957  0.0000  0.9724  1.0
  Se  Se4  4  0.1916  0.0000  0.7124  1.0
]