data_[Te1Pb2C1S1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Te  2.1000  1.4000  1.2933
  Pb  2.3300  1.8000  1.1225
  C  2.5500  0.7000  0.3000
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [3.7312]
_cell_length_b [3.7312]
_cell_length_c [9.9988]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [TePb2CS]
_chemical_formula_sum '[Te1 Pb2 C1 S1]'
_cell_volume [120.5514]
_cell_formula_units_Z [1]
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  1  0.3333  0.6667  0.3715  1
  Pb  Pb1  1  0.3333  0.6667  0.8326  1
  Pb  Pb2  1  0.6667  0.3333  0.1206  1
  C  C3  1  0.0000  0.0000  0.0058  1
  S  S4  1  0.6667  0.3333  0.6695  1
]