data_[Ti4B2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  B  2.0400  0.8500  0.4100
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [3.1102]
_cell_length_b [3.1102]
_cell_length_c [7.5121]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Ti2B]
_chemical_formula_sum '[Ti4 B2]'
_cell_volume [72.6696]
_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  0.0000  0.3532  1
  B  B1  2  0.0000  0.0000  0.0000  1
]