data_[La4Er2Tl6S12]
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
  Tl  1.6200  1.9000  1.3325
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.2607]
_cell_length_b [12.5625]
_cell_length_c [7.8464]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.9253]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [La2Er(TlS2)3]
_chemical_formula_sum '[La4 Er2 Tl6 S12]'
_cell_volume [680.9398]
_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  4  0.0000  0.3332  0.0000  1
  Er  Er1  2  0.0000  0.0000  0.0000  1
  Tl  Tl2  4  0.0000  0.1667  0.5000  1
  Tl  Tl3  2  0.0000  0.5000  0.5000  1
  S  S4  8  0.2262  0.1592  0.2003  1
  S  S5  4  0.2492  0.5000  0.2039  1
]