data_[Er12Mg8Sc12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Er  1.2400  1.7500  1.0300
  Mg  1.3100  1.5000  0.8600
  Sc  1.3600  1.6000  0.8850
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.2800]
_cell_length_b [12.5373]
_cell_length_c [20.7015]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Er3Mg2Sc3]
_chemical_formula_sum '[Er12 Mg8 Sc12]'
_cell_volume [851.3061]
_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  0.0000  0.3728  0.5103  1
  Er  Er1  4  0.0000  0.3821  0.2500  1
  Mg  Mg2  8  0.0000  0.2441  0.1278  1
  Sc  Sc3  8  0.0000  0.0150  0.6242  1
  Sc  Sc4  4  0.0000  0.3632  0.7500  1
]