data_[Ti2Ag4B4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Ag  1.9300  1.6000  1.0867
  B  2.0400  0.8500  0.4100
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [4.0229]
_cell_length_b [4.0229]
_cell_length_c [9.4711]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Ti(AgB)2]
_chemical_formula_sum '[Ti2 Ag4 B4]'
_cell_volume [132.7399]
_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  2  0.0000  0.0000  0.2500  1
  Ag  Ag1  4  0.3333  0.6667  0.5805  1
  B  B2  2  0.0000  0.0000  0.0000  1
  B  B3  2  0.3333  0.6667  0.2500  1
]