data_[Zr4Sc12Fe4]
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
  Fe  1.8300  1.4000  0.8525
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.6949]
_cell_length_b [9.0040]
_cell_length_c [8.0636]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [ZrSc3Fe]
_chemical_formula_sum '[Zr4 Sc12 Fe4]'
_cell_volume [413.4800]
_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  0.2292  0.2500  0.1404  1.0
  Sc  Sc1  8  0.1240  0.0321  0.8362  1.0
  Sc  Sc2  4  0.2040  0.2500  0.5386  1.0
  Fe  Fe3  4  0.0000  0.0000  0.5000  1.0
]