data_YTi2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.52
_cell_length_b   5.52
_cell_length_c   5.52
_cell_angle_alpha   148.35
_cell_angle_beta   128.34
_cell_angle_gamma   61.86
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YTi2B
_chemical_formula_sum   'Y1 Ti2 B1'
_cell_volume   68.65
_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
  Y  Y3  1  0.0  0.0  0.74  1.0
  Ti  Ti1  1  0.0  0.41  0.98  1.0
  Ti  Ti2  1  0.51  0.0  0.75  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_YTi2B
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.01
_cell_length_b   4.81
_cell_length_c   5.52
_cell_angle_alpha   115.83
_cell_angle_beta   105.82
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YTi2B
_chemical_formula_sum   'Y1 Ti2 B1'
_cell_volume   68.65
_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
  Y  Y0  1  0.26  0.26  0.26  1.0
  Ti  Ti1  1  0.02  0.42  0.42  1.0
  Ti  Ti2  1  0.75  0.25  0.75  1.0
  B  B3  1  0.0  0.0  0.0  1.0

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