data_[Sm2Er2Ti4Fe44]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sm  1.1700  1.8500  1.2290
  Er  1.2400  1.7500  1.0300
  Ti  1.5400  1.4000  0.8517
  Fe  1.8300  1.4000  0.8525
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [12.0271]
_cell_length_b [4.7057]
_cell_length_c [12.0236]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0488]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [SmEr(TiFe11)2]
_chemical_formula_sum '[Sm2 Er2 Ti4 Fe44]'
_cell_volume [680.4789]
_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  0.0027  0.5000  0.4979  1
  Er  Er1  2  0.0029  0.0000  0.9967  1
  Ti  Ti2  2  0.3158  0.5000  0.1827  1
  Ti  Ti3  2  0.3161  0.0000  0.6854  1
  Fe  Fe4  4  0.0010  0.2500  0.2485  1
  Fe  Fe5  4  0.0011  0.2491  0.7516  1
  Fe  Fe6  4  0.2496  0.2506  0.4998  1
  Fe  Fe7  4  0.2501  0.2495  0.9980  1
  Fe  Fe8  2  0.1094  0.5000  0.1089  1
  Fe  Fe9  2  0.1113  0.0000  0.6138  1
  Fe  Fe10  2  0.1151  0.5000  0.8851  1
  Fe  Fe11  2  0.1164  0.0000  0.3831  1
  Fe  Fe12  2  0.1766  0.0000  0.8237  1
  Fe  Fe13  2  0.1772  0.5000  0.3226  1
  Fe  Fe14  2  0.1784  0.0000  0.1763  1
  Fe  Fe15  2  0.1788  0.5000  0.6797  1
  Fe  Fe16  2  0.3214  0.0000  0.3209  1
  Fe  Fe17  2  0.3224  0.5000  0.8220  1
  Fe  Fe18  2  0.3863  0.5000  0.6150  1
  Fe  Fe19  2  0.3876  0.5000  0.3885  1
  Fe  Fe20  2  0.3879  0.0000  0.1110  1
  Fe  Fe21  2  0.3901  0.0000  0.8908  1
]