data_[Er4Cu4Ge4Se12]
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
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.8949]
_cell_length_b [13.1583]
_cell_length_c [10.4536]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [ErCuGeSe3]
_chemical_formula_sum '[Er4 Cu4 Ge4 Se12]'
_cell_volume [535.7504]
_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  0.0000  0.5000  0.0000  1
  Cu  Cu1  4  0.0000  0.0266  0.2500  1
  Ge  Ge2  4  0.0000  0.2787  0.7500  1
  Se  Se3  8  0.0000  0.1472  0.0710  1
  Se  Se4  4  0.0000  0.4089  0.2500  1
]