data_[Te6Cl6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Te  2.1000  1.4000  1.2933
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [13.5935]
_cell_length_b [3.6785]
_cell_length_c [8.2683]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.4232]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [TeCl]
_chemical_formula_sum '[Te6 Cl6]'
_cell_volume [409.9761]
_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
[
  Te  Te0  2  0.1370  0.0000  0.7206  1
  Te  Te1  2  0.1491  0.5000  0.0497  1
  Te  Te2  2  0.4826  0.5000  0.9223  1
  Cl  Cl3  2  0.1335  0.5000  0.3419  1
  Cl  Cl4  2  0.3696  0.0000  0.1048  1
  Cl  Cl5  2  0.3949  0.0000  0.6940  1
]