data_[Si6Te6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Si  1.9000  1.1000  0.5400
  Te  2.1000  1.4000  1.2933
]
_symmetry_space_group_name_H-M [Pmmn]
_cell_length_a [4.1013]
_cell_length_b [17.5138]
_cell_length_c [4.1605]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [59]
_chemical_formula_structural [SiTe]
_chemical_formula_sum '[Si6 Te6]'
_cell_volume [298.8504]
_cell_formula_units_Z [6]
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
[
  Si  Si0  4  0.0000  0.3349  0.2087  1
  Si  Si1  2  0.0000  0.0000  0.2858  1
  Te  Te2  4  0.0000  0.1659  0.2456  1
  Te  Te3  2  0.0000  0.5000  0.2559  1
]