data_[Er4Au1Se1S2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Er  1.2400  1.7500  1.0300
  Au  2.5400  1.3500  1.0700
  Se  2.5500  1.1500  1.0133
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [6.9416]
_cell_length_b [3.8737]
_cell_length_c [7.0525]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.3817]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Er4AuSeS2]
_chemical_formula_sum '[Er4 Au1 Se1 S2]'
_cell_volume [179.9593]
_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  2  0.2487  0.5000  0.2382  1.0
  Er  Er1  2  0.2575  0.0000  0.7661  1.0
  Au  Au2  1  0.5000  0.0000  0.5000  1.0
  Se  Se3  1  0.0000  0.5000  0.5000  1.0
  S  S4  1  0.0000  0.0000  0.0000  1.0
  S  S5  1  0.5000  0.5000  0.0000  1.0
]