data_[Ti4Cr8]
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 [P6_3/mmc]
_cell_length_a [4.8768]
_cell_length_b [4.8768]
_cell_length_c [7.8679]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [TiCr2]
_chemical_formula_sum '[Ti4 Cr8]'
_cell_volume [162.0532]
_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
[
  Ti  Ti0  4  0.3333  0.6667  0.5605  1.0
  Cr  Cr1  6  0.1702  0.3404  0.2500  1.0
  Cr  Cr2  2  0.0000  0.0000  0.0000  1.0
]