data_[Sm2Ti2Fe22C2]
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
  Fe  1.8300  1.4000  0.8525
  C  2.5500  0.7000  0.3000
]
_symmetry_space_group_name_H-M [Imm2]
_cell_length_a [4.8948]
_cell_length_b [8.5718]
_cell_length_c [8.5075]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [SmTiFe11C]
_chemical_formula_sum '[Sm2 Ti2 Fe22 C2]'
_cell_volume [356.9510]
_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  2  0.0000  0.0000  0.9925  1.0
  Ti  Ti1  2  0.0000  0.0000  0.3666  1.0
  Fe  Fe2  8  0.2494  0.2484  0.7494  1.0
  Fe  Fe3  4  0.0000  0.2795  0.5021  1.0
  Fe  Fe4  4  0.0000  0.3593  0.9998  1.0
  Fe  Fe5  2  0.0000  0.0000  0.6426  1.0
  Fe  Fe6  2  0.0000  0.5000  0.2747  1.0
  Fe  Fe7  2  0.0000  0.5000  0.7233  1.0
  C  C8  2  0.0000  0.5000  0.4986  1.0
]