data_[Nd4Er2Tl6S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  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 [7.1406]
_cell_length_b [12.3623]
_cell_length_c [7.8730]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.5856]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Nd2Er(TlS2)3]
_chemical_formula_sum '[Nd4 Er2 Tl6 S12]'
_cell_volume [662.4995]
_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
[
  Nd  Nd0  4  0.0000  0.3333  0.0000  1.0
  Er  Er1  2  0.0000  0.0000  0.0000  1.0
  Tl  Tl2  4  0.0000  0.1677  0.5000  1.0
  Tl  Tl3  2  0.0000  0.5000  0.5000  1.0
  S  S4  8  0.2281  0.1611  0.2007  1.0
  S  S5  4  0.2453  0.5000  0.2031  1.0
]