data_[Er4Fe4Si8]
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 [Pnma]
_cell_length_a [6.7021]
_cell_length_b [3.9192]
_cell_length_c [9.6967]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [ErFeSi2]
_chemical_formula_sum '[Er4 Fe4 Si8]'
_cell_volume [254.7031]
_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  0.1591  0.7500  0.1244  1.0
  Fe  Fe1  4  0.0151  0.2500  0.3900  1.0
  Si  Si2  4  0.1522  0.7500  0.8133  1.0
  Si  Si3  4  0.1859  0.7500  0.4249  1.0
]