data_[Ti3Cr36]
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 [R-3m]
_cell_length_a [4.6199]
_cell_length_b [4.6199]
_cell_length_c [25.4428]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [TiCr12]
_chemical_formula_sum '[Ti3 Cr36]'
_cell_volume [470.2765]
_cell_formula_units_Z [3]
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  3  0.0000  0.0000  0.0000  1
  Cr  Cr1  18  0.0058  0.5029  0.4130  1
  Cr  Cr2  6  0.0000  0.0000  0.1684  1
  Cr  Cr3  6  0.0000  0.0000  0.3539  1
  Cr  Cr4  6  0.0000  0.0000  0.4600  1
]