data_[Tc8Se8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tc  1.9000  1.3500  0.7417
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P4/m]
_cell_length_a [10.8717]
_cell_length_b [10.8717]
_cell_length_c [3.6050]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [83]
_chemical_formula_structural [TcSe]
_chemical_formula_sum '[Tc8 Se8]'
_cell_volume [426.0948]
_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
[
  Tc  Tc0  4  0.1095  0.4677  0.0000  1
  Tc  Tc1  4  0.2105  0.6035  0.5000  1
  Se  Se2  4  0.0763  0.6910  0.0000  1
  Se  Se3  4  0.2421  0.3755  0.5000  1
]