data_[Er12Si4Ge12]
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 [C2/m]
_cell_length_a [10.6189]
_cell_length_b [4.2034]
_cell_length_c [13.7231]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.5464]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Er3SiGe3]
_chemical_formula_sum '[Er12 Si4 Ge12]'
_cell_volume [587.1663]
_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  0.0031  0.5000  0.3758  1
  Er  Er1  4  0.1091  0.5000  0.9251  1
  Er  Er2  4  0.2262  0.5000  0.2303  1
  Si  Si3  4  0.2168  0.0000  0.3748  1
  Ge  Ge4  4  0.0021  0.0000  0.2248  1
  Ge  Ge5  4  0.1194  0.0000  0.0762  1
  Ge  Ge6  4  0.1346  0.0000  0.5360  1
]