data_Y2TiSb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.8
_cell_length_b   5.8
_cell_length_c   5.8
_cell_angle_alpha   134.2
_cell_angle_beta   134.2
_cell_angle_gamma   66.78
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y2TiSb
_chemical_formula_sum   'Y2 Ti1 Sb1'
_cell_volume   98.5
_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  Y2  1  0.26  0.0  0.42  1.0
  Y  Y3  1  0.0  0.26  0.42  1.0
  Ti  Ti1  1  0.0  0.0  0.0  1.0
  Sb  Sb0  1  0.0  0.0  0.84  1.0

data_Y2TiSb
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.38
_cell_length_b   6.38
_cell_length_c   5.8
_cell_angle_alpha   90.0
_cell_angle_beta   123.39
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Y2TiSb
_chemical_formula_sum   'Y4 Ti2 Sb2'
_cell_volume   197.0
_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  4  0.21  0.37  0.84  1.0
  Ti  Ti1  2  0.0  0.0  0.0  1.0
  Sb  Sb2  2  0.16  0.0  0.16  1.0

Y Y Ti Sb
Y Y Ti Sb 0 2 o o o 0 1 o o o 1 2 o o o 2 3 o o - 