data_[Er12Tl2Pb4Se6]
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
  Pb  2.3300  1.8000  1.1225
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [19.2976]
_cell_length_b [3.9559]
_cell_length_c [9.0303]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.8535]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Er6TlPb2Se3]
_chemical_formula_sum '[Er12 Tl2 Pb4 Se6]'
_cell_volume [630.4835]
_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  0.0118  0.0000  0.7300  1.0
  Er  Er1  4  0.1638  0.5000  0.5886  1.0
  Er  Er2  4  0.1721  0.5000  0.0508  1.0
  Tl  Tl3  2  0.0000  0.5000  0.0000  1.0
  Pb  Pb4  4  0.1568  0.0000  0.3079  1.0
  Se  Se5  4  0.1695  0.0000  0.8221  1.0
  Se  Se6  2  0.0000  0.5000  0.5000  1.0
]