data_Y2TiTe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.13
_cell_length_b   5.13
_cell_length_c   3.88
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   91.11
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y2TiTe
_chemical_formula_sum   'Y2 Ti1 Te1'
_cell_volume   102.28
_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  0.8  0.83  0.94  1.0
  Y  Y3  1  0.8  0.17  0.94  1.0
  Ti  Ti1  1  0.0  0.0  0.0  1.0
  Te  Te0  1  0.59  0.0  0.0  1.0

data_Y2TiTe
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.88
_cell_length_b   5.13
_cell_length_c   5.13
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Y2TiTe
_chemical_formula_sum   'Y2 Ti1 Te1'
_cell_volume   102.3
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  2  0.94  0.17  0.8  1.0
  Ti  Ti1  1  0.0  0.0  0.0  1.0
  Te  Te2  1  0.0  0.0  0.59  1.0

Y Y Ti Te
Y Y Ti Te 0 3 o + + 0 2 + + + 1 3 o o + 1 2 + o + 