data_[Er8Sc12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Er  1.2400  1.7500  1.0300
  Sc  1.3600  1.6000  0.8850
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [11.1955]
_cell_length_b [5.9157]
_cell_length_c [8.6835]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.0150]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Er2Sc3]
_chemical_formula_sum '[Er8 Sc12]'
_cell_volume [540.3700]
_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  0.0984  0.3286  0.9495  1.0
  Sc  Sc1  8  0.2049  0.1683  0.6508  1.0
  Sc  Sc2  4  0.0000  0.1637  0.2500  1.0
]