data_[Er2Tl6S6]
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
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [8.7428]
_cell_length_b [4.0338]
_cell_length_c [11.8706]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.3577]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Er(TlS)3]
_chemical_formula_sum '[Er2 Tl6 S6]'
_cell_volume [417.9104]
_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  0.1128  0.7500  0.3840  1
  Tl  Tl1  2  0.1454  0.7500  0.8749  1
  Tl  Tl2  2  0.3351  0.2500  0.1447  1
  Tl  Tl3  2  0.3844  0.2500  0.6371  1
  S  S4  2  0.0950  0.7500  0.1546  1
  S  S5  2  0.1005  0.7500  0.6136  1
  S  S6  2  0.3249  0.2500  0.3923  1
]