data_[La2Er6S12]
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
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [11.0617]
_cell_length_b [3.9890]
_cell_length_c [11.2827]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.6999]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [La(ErS2)3]
_chemical_formula_sum '[La2 Er6 S12]'
_cell_volume [471.5637]
_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
[
  La  La0  2  0.0494  0.7500  0.6949  1
  Er  Er1  2  0.1615  0.7500  0.0874  1
  Er  Er2  2  0.3212  0.2500  0.4987  1
  Er  Er3  2  0.4413  0.7500  0.8332  1
  S  S4  2  0.0820  0.2500  0.9079  1
  S  S5  2  0.1215  0.7500  0.4633  1
  S  S6  2  0.1983  0.2500  0.2486  1
  S  S7  2  0.2671  0.2500  0.7293  1
  S  S8  2  0.3951  0.7500  0.0598  1
  S  S9  2  0.4777  0.7500  0.6112  1
]