data_[Te42C3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Te  2.1000  1.4000  1.2933
  C  2.5500  0.7000  0.3000
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [12.9908]
_cell_length_b [12.9908]
_cell_length_c [13.1400]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Te14C]
_chemical_formula_sum '[Te42 C3]'
_cell_volume [1920.4239]
_cell_formula_units_Z [3]
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  18  0.0000  0.3314  0.0000  1
  Te  Te1  18  0.0621  0.5311  0.7922  1
  Te  Te2  6  0.0000  0.0000  0.3540  1
  C  C3  3  0.0000  0.0000  0.5000  1
]