data_[Zr16Tl16Se32]
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 [11.6528]
_cell_length_b [11.2720]
_cell_length_c [15.9839]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.2713]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [ZrTlSe2]
_chemical_formula_sum '[Zr16 Tl16 Se32]'
_cell_volume [2072.0633]
_cell_formula_units_Z [16]
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  8  0.0948  0.2068  0.6706  1
  Zr  Zr1  8  0.1141  0.4249  0.8248  1
  Tl  Tl2  8  0.0865  0.2123  0.4006  1
  Tl  Tl3  8  0.2430  0.0916  0.8983  1
  Se  Se4  8  0.0622  0.2923  0.9503  1
  Se  Se5  8  0.2272  0.0779  0.5840  1
  Se  Se6  8  0.2279  0.1943  0.2346  1
  Se  Se7  4  0.0000  0.0408  0.7500  1
  Se  Se8  4  0.0000  0.3967  0.2500  1
]