data_[La3Er9Th12S24]
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
  Th  1.3000  1.8000  1.0800
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [7.8536]
_cell_length_b [7.8536]
_cell_length_c [20.1951]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [LaEr3(ThS2)4]
_chemical_formula_sum '[La3 Er9 Th12 S24]'
_cell_volume [1078.7240]
_cell_formula_units_Z [3]
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  3  0.0000  0.0000  0.5000  1
  Er  Er1  9  0.0000  0.5000  0.5000  1
  Th  Th2  9  0.0000  0.5000  0.0000  1
  Th  Th3  3  -0.0000  -0.0000  0.0000  1
  S  S4  18  0.0107  0.5054  0.7542  1
  S  S5  6  0.0000  0.0000  0.2436  1
]