data_[Er24Tl12As3Se9]
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
  As  2.1800  1.1500  0.6600
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [7.8435]
_cell_length_b [7.8435]
_cell_length_c [23.6063]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Er8Tl4AsSe3]
_chemical_formula_sum '[Er24 Tl12 As3 Se9]'
_cell_volume [1257.7192]
_cell_formula_units_Z [3]
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  18  0.0050  0.5025  0.2392  1.0
  Er  Er1  6  0.0000  0.0000  0.2407  1.0
  Tl  Tl2  9  0.0000  0.5000  0.0000  1.0
  Tl  Tl3  3  0.0000  0.0000  0.0000  1.0
  As  As4  3  -0.0000  -0.0000  0.5000  1.0
  Se  Se5  9  0.0000  0.5000  0.5000  1.0
]