data_[La8Er4Cu4S20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  Er  1.2400  1.7500  1.0300
  Cu  1.9000  1.3500  0.8200
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [3.9730]
_cell_length_b [16.9062]
_cell_length_c [11.7914]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [La2ErCuS5]
_chemical_formula_sum '[La8 Er4 Cu4 S20]'
_cell_volume [792.0023]
_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
[
  La  La0  4  0.0000  0.1108  0.6882  1.0
  La  La1  4  0.0000  0.1220  0.3165  1.0
  Er  Er2  4  0.0000  0.1926  0.0128  1.0
  Cu  Cu3  4  0.0000  0.4430  0.4493  1.0
  S  S4  4  0.0000  0.0403  0.0505  1.0
  S  S5  4  0.0000  0.2922  0.6716  1.0
  S  S6  4  0.0000  0.3117  0.3551  1.0
  S  S7  4  0.0000  0.3537  0.0050  1.0
  S  S8  4  0.0000  0.4982  0.7749  1.0
]