data_[Er4Cu1Ge8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Er  1.2400  1.7500  1.0300
  Cu  1.9000  1.3500  0.8200
  Ge  2.0100  1.2500  0.7700
]
_symmetry_space_group_name_H-M [Pmm2]
_cell_length_a [3.9472]
_cell_length_b [4.0444]
_cell_length_c [16.3565]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [Er4CuGe8]
_chemical_formula_sum '[Er4 Cu1 Ge8]'
_cell_volume [261.1143]
_cell_formula_units_Z [1]
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  1  0.0000  0.0000  0.0996  1.0
  Er  Er1  1  0.0000  0.5000  0.6087  1.0
  Er  Er2  1  0.5000  0.0000  0.8933  1.0
  Er  Er3  1  0.5000  0.5000  0.3990  1.0
  Cu  Cu4  1  0.0000  0.0000  0.3237  1.0
  Ge  Ge5  1  0.0000  0.0000  0.4657  1.0
  Ge  Ge6  1  0.0000  0.0000  0.7492  1.0
  Ge  Ge7  1  0.0000  0.5000  0.2379  1.0
  Ge  Ge8  1  0.0000  0.5000  0.9459  1.0
  Ge  Ge9  1  0.5000  0.0000  0.2370  1.0
  Ge  Ge10  1  0.5000  0.0000  0.5624  1.0
  Ge  Ge11  1  0.5000  0.5000  0.0471  1.0
  Ge  Ge12  1  0.5000  0.5000  0.7525  1.0
]