data_[Zr4Sc2Ti2]
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
  Ti  1.5400  1.4000  0.8517
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [4.4540]
_cell_length_b [4.4540]
_cell_length_c [8.7538]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Zr2ScTi]
_chemical_formula_sum '[Zr4 Sc2 Ti2]'
_cell_volume [173.6553]
_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
[
  Zr  Zr0  4  0.0000  0.5000  0.2500  1
  Sc  Sc1  2  0.0000  0.0000  0.5000  1
  Ti  Ti2  2  0.0000  0.0000  0.0000  1
]