data_[Sm6Ti6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sm  1.1700  1.8500  1.2290
  Ti  1.5400  1.4000  0.8517
]
_symmetry_space_group_name_H-M [Pmc2_1]
_cell_length_a [5.0313]
_cell_length_b [10.8114]
_cell_length_c [5.3901]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [26]
_chemical_formula_structural [SmTi]
_chemical_formula_sum '[Sm6 Ti6]'
_cell_volume [293.1997]
_cell_formula_units_Z [6]
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  2  0.0000  0.2373  0.9516  1
  Sm  Sm1  2  0.5000  0.2307  0.3901  1
  Sm  Sm2  2  0.5000  0.4332  0.8329  1
  Ti  Ti3  2  0.0000  0.0498  0.5116  1
  Ti  Ti4  2  0.0000  0.4353  0.4786  1
  Ti  Ti5  2  0.5000  0.0510  0.8350  1
]