data_[Ta16Se8]
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 [14.1150]
_cell_length_b [3.4274]
_cell_length_c [9.2970]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.8884]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ta2Se]
_chemical_formula_sum '[Ta16 Se8]'
_cell_volume [449.5264]
_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  0.0845  0.5000  0.6439  1.0
  Ta  Ta1  4  0.0852  0.0000  0.3994  1.0
  Ta  Ta2  4  0.2196  0.0000  0.1249  1.0
  Ta  Ta3  4  0.2447  0.5000  0.3766  1.0
  Se  Se4  4  0.0750  0.5000  0.1815  1.0
  Se  Se5  4  0.1366  0.0000  0.8633  1.0
]