data_[Ti1Al2Cr3C2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Al  1.6100  1.2500  0.6750
  Cr  1.6600  1.4000  0.9400
  C  2.5500  0.7000  0.3000
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [2.8965]
_cell_length_b [2.8965]
_cell_length_c [12.9296]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [TiAl2Cr3C2]
_chemical_formula_sum '[Ti1 Al2 Cr3 C2]'
_cell_volume [93.9411]
_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  0.4162  1.0
  Al  Al1  1  0.0000  0.0000  0.7543  1.0
  Al  Al2  1  0.6667  0.3333  0.2372  1.0
  Cr  Cr3  1  0.0000  0.0000  0.0775  1.0
  Cr  Cr4  1  0.6667  0.3333  0.5915  1.0
  Cr  Cr5  1  0.6667  0.3333  0.9150  1.0
  C  C6  1  0.3333  0.6667  0.5118  1.0
  C  C7  1  0.3333  0.6667  0.9964  1.0
]