data_[Te8Se12]
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 [Cc]
_cell_length_a [12.1375]
_cell_length_b [7.4672]
_cell_length_c [7.2975]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.0910]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Te2Se3]
_chemical_formula_sum '[Te8 Se12]'
_cell_volume [628.7017]
_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
[
  Te  Te0  4  0.0480  0.0110  0.9391  1
  Te  Te1  4  0.4375  0.1455  0.4834  1
  Se  Se2  4  0.0666  0.4383  0.3696  1
  Se  Se3  4  0.2974  0.1841  0.0343  1
  Se  Se4  4  0.3278  0.4158  0.8312  1
]