data_[Na2Ti2B2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  Ti  1.5400  1.4000  0.8517
  B  2.0400  0.8500  0.4100
]
_symmetry_space_group_name_H-M [Pmm2]
_cell_length_a [3.1573]
_cell_length_b [5.1159]
_cell_length_c [6.8118]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [NaTiB]
_chemical_formula_sum '[Na2 Ti2 B2]'
_cell_volume [110.0263]
_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
[
  Na  Na0  1  0.0000  0.5000  0.1466  1
  Na  Na1  1  0.5000  0.0000  0.8727  1
  Ti  Ti2  1  0.5000  0.0000  0.3904  1
  Ti  Ti3  1  0.5000  0.5000  0.6022  1
  B  B4  2  0.0000  0.1774  0.5687  1
]