data_[Ti6Al2Co2]
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
  Co  1.8800  1.3500  0.7683
]
_symmetry_space_group_name_H-M [Pmmn]
_cell_length_a [4.2535]
_cell_length_b [6.0564]
_cell_length_c [6.0873]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [59]
_chemical_formula_structural [Ti3AlCo]
_chemical_formula_sum '[Ti6 Al2 Co2]'
_cell_volume [156.8161]
_cell_formula_units_Z [2]
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  0.0000  0.2185  0.1935  1
  Ti  Ti1  2  0.0000  0.0000  0.7293  1
  Al  Al2  2  0.0000  0.5000  0.5608  1
  Co  Co3  2  0.0000  0.5000  0.9396  1
]