data_TiFeB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.7
_cell_length_b   2.7
_cell_length_c   5.81
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   111.58
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiFeB2
_chemical_formula_sum   'Ti1 Fe1 B2'
_cell_volume   39.43
_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  Ti3  1  0.0  0.0  0.22  1.0
  Fe  Fe2  1  0.52  0.0  0.28  1.0
  B  B0  1  0.52  0.0  0.41  1.0
  B  B1  1  0.0  0.0  0.61  1.0

data_TiFeB2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.7
_cell_length_b   2.7
_cell_length_c   5.81
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   111.58
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiFeB2
_chemical_formula_sum   'Ti1 Fe1 B2'
_cell_volume   39.43
_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  0.0  0.0  0.22  1.0
  Fe  Fe1  1  0.52  0.0  0.28  1.0
  B  B2  1  0.0  0.0  0.61  1.0
  B  B3  1  0.52  0.0  0.41  1.0

Ti Fe B B
Ti Fe B B 0 1 - o o 0 1 o o o 1 2 o o o 2 3 + o o 2 3 o o o 