data_[Er12Si4Ge8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Er  1.2400  1.7500  1.0300
  Si  1.9000  1.1000  0.5400
  Ge  2.0100  1.2500  0.7700
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [11.4363]
_cell_length_b [4.0815]
_cell_length_c [11.4168]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Er3SiGe2]
_chemical_formula_sum '[Er12 Si4 Ge8]'
_cell_volume [532.9139]
_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  0.0578  0.2500  0.3780  1
  Er  Er1  4  0.1177  0.7500  0.9437  1
  Er  Er2  4  0.2128  0.2500  0.7066  1
  Si  Si3  4  0.1302  0.2500  0.1278  1
  Ge  Ge4  4  0.0152  0.7500  0.1953  1
  Ge  Ge5  4  0.1898  0.7500  0.5013  1
]