data_Y2TiMn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.46
_cell_length_b   3.88
_cell_length_c   6.91
_cell_angle_alpha   90.0
_cell_angle_beta   92.58
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y2TiMn
_chemical_formula_sum   'Y2 Ti1 Mn1'
_cell_volume   92.81
_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  0.66  0.94  0.79  1.0
  Y  Y3  1  0.5  0.94  0.11  1.0
  Ti  Ti1  1  0.0  0.0  0.0  1.0
  Mn  Mn0  1  0.84  0.0  0.45  1.0

data_Y2TiMn
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.46
_cell_length_b   3.88
_cell_length_c   6.91
_cell_angle_alpha   90.0
_cell_angle_beta   92.58
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y2TiMn
_chemical_formula_sum   'Y2 Ti1 Mn1'
_cell_volume   92.81
_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  0.5  0.94  0.11  1.0
  Y  Y1  1  0.66  0.94  0.79  1.0
  Ti  Ti2  1  0.0  0.0  0.0  1.0
  Mn  Mn3  1  0.84  0.0  0.45  1.0

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