data_[Er12Pb2Au4Se6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Er  1.2400  1.7500  1.0300
  Pb  2.3300  1.8000  1.1225
  Au  2.5400  1.3500  1.0700
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [18.6397]
_cell_length_b [3.9878]
_cell_length_c [8.6396]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.8395]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Er6PbAu2Se3]
_chemical_formula_sum '[Er12 Pb2 Au4 Se6]'
_cell_volume [607.7960]
_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  0.0047  0.0000  0.2686  1
  Er  Er1  4  0.1638  0.5000  0.5928  1
  Er  Er2  4  0.1743  0.5000  0.1025  1
  Pb  Pb3  2  0.0000  0.5000  0.0000  1
  Au  Au4  4  0.1745  0.0000  0.3535  1
  Se  Se5  4  0.1617  0.0000  0.8434  1
  Se  Se6  2  0.0000  0.5000  0.5000  1
]