data_[Tl2Zn2Sb2Se6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Zn  1.6500  1.3500  0.8800
  Sb  2.0500  1.4500  0.8300
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [9.1793]
_cell_length_b [4.1364]
_cell_length_c [9.6832]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.7947]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [TlZnSbSe3]
_chemical_formula_sum '[Tl2 Zn2 Sb2 Se6]'
_cell_volume [357.0589]
_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
[
  Tl  Tl0  2  0.1846  0.2500  0.2241  1.0
  Zn  Zn1  2  0.0845  0.2500  0.6023  1.0
  Sb  Sb2  2  0.3381  0.7500  0.8658  1.0
  Se  Se3  2  0.1228  0.2500  0.8670  1.0
  Se  Se4  2  0.1955  0.7500  0.5174  1.0
  Se  Se5  2  0.4331  0.7500  0.1486  1.0
]