data_[Er8Th4Sc8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Er  1.2400  1.7500  1.0300
  Th  1.3000  1.8000  1.0800
  Sc  1.3600  1.6000  0.8850
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.4113]
_cell_length_b [10.3279]
_cell_length_c [9.1247]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.4887]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Er2ThSc2]
_chemical_formula_sum '[Er8 Th4 Sc8]'
_cell_volume [576.2670]
_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  0.0168  0.5000  0.8317  1
  Er  Er1  4  0.2237  0.0000  0.4297  1
  Th  Th2  4  0.0000  0.1720  0.0000  1
  Sc  Sc3  8  0.1589  0.2171  0.6727  1
]