data_[Zr2Tl4Se6]
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 [P2_1/m]
_cell_length_a [8.1444]
_cell_length_b [3.9525]
_cell_length_c [10.8408]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.5466]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [ZrTl2Se3]
_chemical_formula_sum '[Zr2 Tl4 Se6]'
_cell_volume [346.6933]
_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
[
  Zr  Zr0  2  0.0914  0.7500  0.1656  1
  Tl  Tl1  2  0.2458  0.2500  0.4957  1
  Tl  Tl2  2  0.4342  0.7500  0.8445  1
  Se  Se3  2  0.0522  0.7500  0.7110  1
  Se  Se4  2  0.1934  0.2500  0.0138  1
  Se  Se5  2  0.3723  0.7500  0.3072  1
]