data_[Er8Th4Sc6]
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 [14.5766]
_cell_length_b [4.8581]
_cell_length_c [7.7613]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.5529]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Er4Th2Sc3]
_chemical_formula_sum '[Er8 Th4 Sc6]'
_cell_volume [521.0472]
_cell_formula_units_Z [2]
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  0.0535  0.5000  0.3349  1
  Er  Er1  4  0.2228  0.0000  0.3298  1
  Th  Th2  4  0.1650  0.5000  0.0005  1
  Sc  Sc3  4  0.1110  0.0000  0.6779  1
  Sc  Sc4  2  0.0000  0.0000  0.0000  1
]