data_[Ti2Ag2B2]
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 [P-3m1]
_cell_length_a [3.0219]
_cell_length_b [3.0219]
_cell_length_c [10.1858]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [TiAgB]
_chemical_formula_sum '[Ti2 Ag2 B2]'
_cell_volume [80.5548]
_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  0.3469  1.0
  Ag  Ag1  2  0.3333  0.6667  0.8814  1.0
  B  B2  2  0.3333  0.6667  0.4992  1.0
]