data_[Er16Th2Sc4]
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 [Immm]
_cell_length_a [5.2544]
_cell_length_b [8.1465]
_cell_length_c [15.5638]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Er8ThSc2]
_chemical_formula_sum '[Er16 Th2 Sc4]'
_cell_volume [666.2123]
_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  0.0000  0.2069  0.3525  1
  Er  Er1  4  0.0000  0.0000  0.1588  1
  Er  Er2  4  0.0000  0.2954  0.0000  1
  Th  Th3  2  0.0000  0.5000  0.5000  1
  Sc  Sc4  4  0.0000  0.5000  0.2006  1
]