data_[Er12Tl2Au4Se6]
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
  Au  2.5400  1.3500  1.0700
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [18.8799]
_cell_length_b [3.9615]
_cell_length_c [8.7078]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.8275]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Er6TlAu2Se3]
_chemical_formula_sum '[Er12 Tl2 Au4 Se6]'
_cell_volume [604.5861]
_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  4  0.0050  0.0000  0.7328  1.0
  Er  Er1  4  0.1713  0.5000  0.5693  1.0
  Er  Er2  4  0.1723  0.5000  0.0739  1.0
  Tl  Tl3  2  0.0000  0.5000  0.0000  1.0
  Au  Au4  4  0.1572  0.0000  0.3100  1.0
  Se  Se5  4  0.1670  0.0000  0.8222  1.0
  Se  Se6  2  0.0000  0.5000  0.5000  1.0
]