data_[Er2Ti2Fe22]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  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 [Imm2]
_cell_length_a [4.7028]
_cell_length_b [8.4905]
_cell_length_c [8.4719]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [ErTiFe11]
_chemical_formula_sum '[Er2 Ti2 Fe22]'
_cell_volume [338.2734]
_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
[
  Er  Er0  2  0.0000  0.0000  0.9944  1.0
  Ti  Ti1  2  0.0000  0.0000  0.3680  1.0
  Fe  Fe2  8  0.2493  0.2488  0.7490  1.0
  Fe  Fe3  4  0.0000  0.2784  0.5009  1.0
  Fe  Fe4  4  0.0000  0.3561  0.9991  1.0
  Fe  Fe5  2  0.0000  0.0000  0.6471  1.0
  Fe  Fe6  2  0.0000  0.5000  0.2719  1.0
  Fe  Fe7  2  0.0000  0.5000  0.7226  1.0
]