data_YTi2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.16
_cell_length_b   5.16
_cell_length_c   5.16
_cell_angle_alpha   135.42
_cell_angle_beta   135.42
_cell_angle_gamma   64.88
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YTi2B
_chemical_formula_sum   'Y1 Ti2 B1'
_cell_volume   66.61
_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  0.35  1.0
  Ti  Ti1  1  0.96  0.0  0.18  1.0
  Ti  Ti2  1  0.0  0.96  0.18  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_YTi2B
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.53
_cell_length_b   5.53
_cell_length_c   5.16
_cell_angle_alpha   90.0
_cell_angle_beta   122.44
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   YTi2B
_chemical_formula_sum   'Y2 Ti4 B2'
_cell_volume   133.22
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.15  0.5  0.65  1.0
  Ti  Ti1  4  0.3  0.48  0.78  1.0
  B  B2  2  0.0  0.0  0.0  1.0

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