data_[Ti1Nb3Sn2B2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Nb  1.6000  1.4500  0.8200
  Sn  1.9600  1.4500  0.8300
  B  2.0400  0.8500  0.4100
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [3.2807]
_cell_length_b [3.2807]
_cell_length_c [14.0873]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [TiNb3(SnB)2]
_chemical_formula_sum '[Ti1 Nb3 Sn2 B2]'
_cell_volume [131.3057]
_cell_formula_units_Z [1]
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  1  0.0000  0.0000  0.9146  1
  Nb  Nb1  1  0.0000  0.0000  0.5891  1
  Nb  Nb2  1  0.6667  0.3333  0.0844  1
  Nb  Nb3  1  0.6667  0.3333  0.4123  1
  Sn  Sn4  1  0.0000  0.0000  0.2486  1
  Sn  Sn5  1  0.6667  0.3333  0.7534  1
  B  B6  1  0.3333  0.6667  0.5008  1
  B  B7  1  0.3333  0.6667  0.9967  1
]