data_[Er4Th6Sc2]
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 [P2_1/m]
_cell_length_a [6.0443]
_cell_length_b [7.0311]
_cell_length_c [8.5933]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.2928]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Er2Th3Sc]
_chemical_formula_sum '[Er4 Th6 Sc2]'
_cell_volume [365.1917]
_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  2  0.0026  0.7500  0.4966  1
  Er  Er1  2  0.3372  0.2500  0.1657  1
  Th  Th2  4  0.1661  0.0015  0.8363  1
  Th  Th3  2  0.5000  0.0000  0.5000  1
  Sc  Sc4  2  0.3351  0.7500  0.1687  1
]