data_[Er6Tl4Cu10S16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Er  1.2400  1.7500  1.0300
  Tl  1.6200  1.9000  1.3325
  Cu  1.9000  1.3500  0.8200
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [13.8241]
_cell_length_b [3.9090]
_cell_length_c [14.4610]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.5077]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Er3Tl2Cu5S8]
_chemical_formula_sum '[Er6 Tl4 Cu10 S16]'
_cell_volume [727.0397]
_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
[
  Er  Er0  2  0.0373  0.0000  0.4065  1.0
  Er  Er1  2  0.1965  0.0000  0.7867  1.0
  Er  Er2  2  0.3324  0.0000  0.1738  1.0
  Tl  Tl3  2  0.0014  0.0000  0.0029  1.0
  Tl  Tl4  2  0.3716  0.0000  0.5868  1.0
  Cu  Cu5  2  0.0844  0.5000  0.2476  1.0
  Cu  Cu6  2  0.1578  0.5000  0.5931  1.0
  Cu  Cu7  2  0.2193  0.5000  0.9776  1.0
  Cu  Cu8  2  0.2862  0.5000  0.3324  1.0
  Cu  Cu9  2  0.4804  0.5000  0.7942  1.0
  S  S10  2  0.0642  0.0000  0.5969  1.0
  S  S11  2  0.0736  0.5000  0.8300  1.0
  S  S12  2  0.1772  0.5000  0.4276  1.0
  S  S13  2  0.1925  0.5000  0.1511  1.0
  S  S14  2  0.3052  0.5000  0.7427  1.0
  S  S15  2  0.3122  0.0000  0.9839  1.0
  S  S16  2  0.3857  0.0000  0.3734  1.0
  S  S17  2  0.4842  0.5000  0.2063  1.0
]