data_[Ti1V2Cr1Fe1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  V  1.6300  1.3500  0.7775
  Cr  1.6600  1.4000  0.9400
  Fe  1.8300  1.4000  0.8525
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.3679]
_cell_length_b [4.3679]
_cell_length_c [4.0567]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [TiV2CrFe]
_chemical_formula_sum '[Ti1 V2 Cr1 Fe1]'
_cell_volume [77.3952]
_cell_formula_units_Z [1]
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
[
  Ti  Ti0  1  0.0000  0.0000  0.0000  1
  V  V1  2  0.0000  0.5000  0.0000  1
  Cr  Cr2  1  0.5000  0.5000  0.5000  1
  Fe  Fe3  1  0.0000  0.0000  0.5000  1
]