data_[Er16Th8Sc12]
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/c]
_cell_length_a [15.5904]
_cell_length_b [11.3099]
_cell_length_c [5.9431]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.7552]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Er4Th2Sc3]
_chemical_formula_sum '[Er16 Th8 Sc12]'
_cell_volume [1040.6552]
_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  8  0.0508  0.1355  0.0135  1
  Er  Er1  8  0.2198  0.3632  0.8406  1
  Th  Th2  8  0.1109  0.3624  0.3135  1
  Sc  Sc3  8  0.1671  0.1059  0.5859  1
  Sc  Sc4  4  0.0000  0.3891  0.7500  1
]