data_[Er12Fe4Si12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Er  1.2400  1.7500  1.0300
  Fe  1.8300  1.4000  0.8525
  Si  1.9000  1.1000  0.5400
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.3721]
_cell_length_b [4.1151]
_cell_length_c [13.3437]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.1721]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Er3FeSi3]
_chemical_formula_sum '[Er12 Fe4 Si12]'
_cell_volume [531.0870]
_cell_formula_units_Z [4]
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  4  0.0240  0.5000  0.3794  1.0
  Er  Er1  4  0.1011  0.5000  0.9191  1.0
  Er  Er2  4  0.2488  0.5000  0.2296  1.0
  Fe  Fe3  4  0.2469  0.0000  0.4156  1.0
  Si  Si4  4  0.0555  0.0000  0.2422  1.0
  Si  Si5  4  0.1144  0.0000  0.0755  1.0
  Si  Si6  4  0.1439  0.0000  0.5434  1.0
]