data_[Er12Sc6In2]
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
  In  1.7800  1.5500  0.9400
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [12.3535]
_cell_length_b [3.3741]
_cell_length_c [13.6372]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.0681]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Er6Sc3In]
_chemical_formula_sum '[Er12 Sc6 In2]'
_cell_volume [559.6647]
_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  0.1199  0.2500  0.4730  1
  Er  Er1  2  0.1897  0.7500  0.9229  1
  Er  Er2  2  0.2243  0.7500  0.2846  1
  Er  Er3  2  0.2553  0.7500  0.6949  1
  Er  Er4  2  0.3442  0.2500  0.1158  1
  Er  Er5  2  0.4918  0.2500  0.6883  1
  Sc  Sc6  2  0.0735  0.2500  0.0994  1
  Sc  Sc7  2  0.3727  0.7500  0.4975  1
  Sc  Sc8  2  0.4229  0.2500  0.9044  1
  In  In9  2  0.0332  0.2500  0.7218  1
]