data_[Er8Sc4Pb12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Er  1.2400  1.7500  1.0300
  Sc  1.3600  1.6000  0.8850
  Pb  2.3300  1.8000  1.1225
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [5.6987]
_cell_length_b [13.9932]
_cell_length_c [8.4681]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.1391]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Er2ScPb3]
_chemical_formula_sum '[Er8 Sc4 Pb12]'
_cell_volume [660.1707]
_cell_formula_units_Z [4]
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  4  0.0000  0.3368  0.5000  1
  Er  Er1  2  0.0000  0.0000  0.0000  1
  Er  Er2  2  0.0000  0.0000  0.5000  1
  Sc  Sc3  4  0.0000  0.3301  0.0000  1
  Pb  Pb4  8  0.0119  0.1695  0.7544  1
  Pb  Pb5  4  0.0055  0.5000  0.2382  1
]