data_[Ti1Fe3B4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Fe  1.8300  1.4000  0.8525
  B  2.0400  0.8500  0.4100
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [4.1987]
_cell_length_b [2.9615]
_cell_length_c [5.5345]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.5038]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [TiFe3B4]
_chemical_formula_sum '[Ti1 Fe3 B4]'
_cell_volume [68.7961]
_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  0.3699  0.0000  0.3163  1
  Fe  Fe1  1  0.1271  0.0000  0.8275  1
  Fe  Fe2  1  0.6118  0.5000  0.6588  1
  Fe  Fe3  1  0.8651  0.5000  0.2046  1
  B  B4  1  0.0962  0.5000  0.5550  1
  B  B5  1  0.4146  0.5000  0.0020  1
  B  B6  1  0.6361  0.0000  0.9520  1
  B  B7  1  0.8793  0.0000  0.4839  1
]