data_[Er36Pb18C3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Er  1.2400  1.7500  1.0300
  Pb  2.3300  1.8000  1.1225
  C  2.5500  0.7000  0.3000
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [11.8704]
_cell_length_b [11.8704]
_cell_length_c [13.7413]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Er12Pb6C]
_chemical_formula_sum '[Er36 Pb18 C3]'
_cell_volume [1676.8426]
_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
[
  Er  Er0  18  0.0283  0.8435  0.3875  1
  Er  Er1  18  0.0298  0.1791  0.8951  1
  Pb  Pb2  18  0.0027  0.6204  0.2480  1
  C  C3  3  0.0000  0.0000  0.0000  1
]