data_[Zr4Sc12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Sc  1.3600  1.6000  0.8850
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [4.5802]
_cell_length_b [4.5802]
_cell_length_c [18.1290]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [ZrSc3]
_chemical_formula_sum '[Zr4 Sc12]'
_cell_volume [380.3160]
_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
[
  Zr  Zr0  4  0.0000  0.0000  0.3754  1.0
  Sc  Sc1  4  0.0000  0.0000  0.1253  1.0
  Sc  Sc2  4  0.0000  0.5000  0.0000  1.0
  Sc  Sc3  4  0.0000  0.5000  0.2500  1.0
]