data_[La6Er2S12]
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 [11.2700]
_cell_length_b [4.1487]
_cell_length_c [11.8153]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.8789]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [La3ErS6]
_chemical_formula_sum '[La6 Er2 S12]'
_cell_volume [528.6328]
_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  0.1608  0.7500  0.0848  1.0
  La  La1  2  0.3157  0.2500  0.4913  1.0
  La  La2  2  0.4172  0.7500  0.8306  1.0
  Er  Er3  2  0.0402  0.7500  0.6748  1.0
  S  S4  2  0.0900  0.2500  0.9065  1.0
  S  S5  2  0.1014  0.7500  0.4589  1.0
  S  S6  2  0.1734  0.2500  0.2521  1.0
  S  S7  2  0.2376  0.2500  0.7119  1.0
  S  S8  2  0.4115  0.7500  0.0739  1.0
  S  S9  2  0.4736  0.7500  0.6128  1.0
]