data_[Ti4Co4B8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Co  1.8800  1.3500  0.7683
  B  2.0400  0.8500  0.4100
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.9508]
_cell_length_b [3.0447]
_cell_length_c [8.1305]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [TiCoB2]
_chemical_formula_sum '[Ti4 Co4 B8]'
_cell_volume [147.3114]
_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  0.1330  0.2500  0.1307  1.0
  Co  Co1  4  0.0042  0.7500  0.3846  1.0
  B  B2  4  0.1637  0.2500  0.8323  1.0
  B  B3  4  0.2369  0.2500  0.4242  1.0
]