data_[Er2Tl6Sn4Se12]
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
  Sn  1.9600  1.4500  0.8300
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.2233]
_cell_length_b [12.5272]
_cell_length_c [8.0768]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.3747]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [ErTl3(SnSe3)2]
_chemical_formula_sum '[Er2 Tl6 Sn4 Se12]'
_cell_volume [697.5113]
_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  0.0000  0.0000  0.0000  1.0
  Tl  Tl1  4  0.0000  0.1664  0.5000  1.0
  Tl  Tl2  2  0.0000  0.5000  0.5000  1.0
  Sn  Sn3  4  0.0000  0.3330  0.0000  1.0
  Se  Se4  8  0.2341  0.1649  0.2049  1.0
  Se  Se5  4  0.2371  0.5000  0.2028  1.0
]