data_[Er16Fe4Se4]
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
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.7969]
_cell_length_b [3.8689]
_cell_length_c [18.7752]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Er4FeSe]
_chemical_formula_sum '[Er16 Fe4 Se4]'
_cell_volume [566.3507]
_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  0.0014  0.7500  0.0695  1
  Er  Er1  4  0.0468  0.2500  0.2193  1
  Er  Er2  4  0.1347  0.2500  0.6449  1
  Er  Er3  4  0.1419  0.2500  0.4543  1
  Fe  Fe4  4  0.2464  0.7500  0.5527  1
  Se  Se5  4  0.2493  0.2500  0.8067  1
]