data_[Te8Se8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Te  2.1000  1.4000  1.2933
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [6.9794]
_cell_length_b [8.7433]
_cell_length_c [10.6428]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [TeSe]
_chemical_formula_sum '[Te8 Se8]'
_cell_volume [649.4525]
_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
[
  Te  Te0  4  0.2128  0.9719  0.1021  1
  Te  Te1  4  0.2495  0.3669  0.3119  1
  Se  Se2  4  0.0653  0.4480  0.9523  1
  Se  Se3  4  0.1138  0.8947  0.8760  1
]