data_[Er12Ge2Pb4Se6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Er  1.2400  1.7500  1.0300
  Ge  2.0100  1.2500  0.7700
  Pb  2.3300  1.8000  1.1225
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [18.4179]
_cell_length_b [4.1191]
_cell_length_c [8.5427]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.4670]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Er6GePb2Se3]
_chemical_formula_sum '[Er12 Ge2 Pb4 Se6]'
_cell_volume [630.2742]
_cell_formula_units_Z [2]
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  0.0000  0.7659  1.0
  Er  Er1  4  0.1595  0.5000  0.0713  1.0
  Er  Er2  4  0.1608  0.5000  0.5928  1.0
  Ge  Ge3  2  0.0000  0.5000  0.0000  1.0
  Pb  Pb4  4  0.1692  0.0000  0.3363  1.0
  Se  Se5  4  0.1653  0.0000  0.8354  1.0
  Se  Se6  2  0.0000  0.5000  0.5000  1.0
]