data_[Er44In24Ge16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Er  1.2400  1.7500  1.0300
  In  1.7800  1.5500  0.9400
  Ge  2.0100  1.2500  0.7700
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [11.4168]
_cell_length_b [11.4168]
_cell_length_c [16.1644]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Er11(In3Ge2)2]
_chemical_formula_sum '[Er44 In24 Ge16]'
_cell_volume [2106.9116]
_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  16  0.0000  0.2494  0.3142  1
  Er  Er1  16  0.0000  0.3460  0.1018  1
  Er  Er2  8  0.1681  0.1681  0.5000  1
  Er  Er3  4  0.0000  0.0000  0.1686  1
  In  In4  16  0.2060  0.2060  0.1710  1
  In  In5  8  0.1290  0.1290  0.0000  1
  Ge  Ge6  8  0.0000  0.3475  0.5000  1
  Ge  Ge7  4  0.0000  0.0000  0.3814  1
  Ge  Ge8  4  0.0000  0.5000  0.2500  1
]