data_[Zr2Sc2Ti2]
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 [P2_1/m]
_cell_length_a [4.9611]
_cell_length_b [3.4094]
_cell_length_c [8.0075]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.7040]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [ZrScTi]
_chemical_formula_sum '[Zr2 Sc2 Ti2]'
_cell_volume [130.3875]
_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  2  0.1077  0.2500  0.1691  1.0
  Sc  Sc1  2  0.2711  0.7500  0.5491  1.0
  Ti  Ti2  2  0.4028  0.2500  0.8743  1.0
]