data_[Ti16Cr8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Cr  1.6600  1.4000  0.9400
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [5.5249]
_cell_length_b [8.4745]
_cell_length_c [7.7420]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Ti2Cr]
_chemical_formula_sum '[Ti16 Cr8]'
_cell_volume [362.4845]
_cell_formula_units_Z [8]
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  8  0.0000  0.3311  0.0636  1
  Ti  Ti1  8  0.2416  0.4065  0.7500  1
  Cr  Cr2  4  0.0000  0.0000  0.0000  1
  Cr  Cr3  4  0.0000  0.1567  0.7500  1
]