data_Sm3Ti
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.01
_cell_length_b   7.01
_cell_length_c   5.46
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sm3Ti
_chemical_formula_sum   'Sm6 Ti2'
_cell_volume   232.38
_cell_formula_units_Z   2
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
  Sm  Sm0  1  0.0  0.11  0.09  1.0
  Sm  Sm1  1  0.32  0.02  0.09  1.0
  Sm  Sm2  1  0.68  0.02  0.09  1.0
  Sm  Sm3  1  0.82  0.05  0.36  1.0
  Sm  Sm4  1  0.19  0.05  0.36  1.0
  Sm  Sm5  1  0.51  0.96  0.36  1.0
  Ti  Ti6  1  0.51  0.02  0.09  1.0
  Ti  Ti7  1  0.0  0.05  0.36  1.0

data_Sm3Ti
_symmetry_space_group_name_H-M   P-1
_cell_length_a   5.46
_cell_length_b   7.01
_cell_length_c   7.01
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Sm3Ti
_chemical_formula_sum   'Sm6 Ti2'
_cell_volume   232.38
_cell_formula_units_Z   2
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
  Sm  Sm0  2  0.14  0.25  0.93  1.0
  Sm  Sm1  2  0.14  0.57  0.02  1.0
  Sm  Sm2  2  0.14  0.93  0.02  1.0
  Ti  Ti3  2  0.14  0.75  0.01  1.0

Sm Sm Sm Sm Sm Sm Ti Ti