data_La2TiB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.73
_cell_length_b   6.27
_cell_length_c   6.27
_cell_angle_alpha   40.3
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La2TiB
_chemical_formula_sum   'La2 Ti1 B1'
_cell_volume   94.77
_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
  La  La1  1  0.87  0.0  0.31  1.0
  La  La2  1  0.0  0.0  0.8  1.0
  Ti  Ti3  1  0.87  0.0  0.4  1.0
  B  B0  1  0.0  0.0  0.15  1.0

data_La2TiB
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.73
_cell_length_b   4.32
_cell_length_c   6.27
_cell_angle_alpha   110.15
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La2TiB
_chemical_formula_sum   'La2 Ti1 B1'
_cell_volume   94.77
_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
  La  La0  1  0.0  0.8  0.8  1.0
  La  La1  1  0.13  0.31  0.31  1.0
  Ti  Ti2  1  0.13  0.4  0.4  1.0
  B  B3  1  0.0  0.15  0.15  1.0

La La Ti B