data_[Zr4Tl8Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Tl  1.6200  1.9000  1.3325
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [13.2195]
_cell_length_b [8.8420]
_cell_length_c [7.3770]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.1522]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [ZrTl2Se3]
_chemical_formula_sum '[Zr4 Tl8 Se12]'
_cell_volume [848.7650]
_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
[
  Zr  Zr0  4  0.0000  0.0747  0.7500  1.0
  Tl  Tl1  8  0.1563  0.3788  0.1271  1.0
  Se  Se2  8  0.1401  0.0183  0.0526  1.0
  Se  Se3  4  0.0000  0.3599  0.7500  1.0
]