data_[Er12Tl4Se24]
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
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [11.1572]
_cell_length_b [13.9786]
_cell_length_c [6.9093]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Er3TlSe6]
_chemical_formula_sum '[Er12 Tl4 Se24]'
_cell_volume [1077.5859]
_cell_formula_units_Z [4]
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  8  0.1860  0.0969  0.0153  1.0
  Er  Er1  4  0.0000  0.4085  0.1141  1.0
  Tl  Tl2  4  0.0000  0.2035  0.4984  1.0
  Se  Se3  8  0.1635  0.4644  0.8181  1.0
  Se  Se4  8  0.1770  0.2757  0.2728  1.0
  Se  Se5  4  0.0000  0.0292  0.3103  1.0
  Se  Se6  4  0.0000  0.2225  0.8795  1.0
]