data_[Er8Th2Sc10]
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 [I4]
_cell_length_a [9.7045]
_cell_length_b [9.7045]
_cell_length_c [6.0700]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [79]
_chemical_formula_structural [Er4ThSc5]
_chemical_formula_sum '[Er8 Th2 Sc10]'
_cell_volume [571.6544]
_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  8  0.0512  0.3439  0.5493  1
  Th  Th1  2  0.0000  0.0000  0.7723  1
  Sc  Sc2  8  0.1421  0.2299  0.0546  1
  Sc  Sc3  2  0.0000  0.0000  0.3017  1
]