data_[Zr2Tl2Cu2Se6]
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
  Cu  1.9000  1.3500  0.8200
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [8.8564]
_cell_length_b [3.8998]
_cell_length_c [9.5711]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.4972]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [ZrTlCuSe3]
_chemical_formula_sum '[Zr2 Tl2 Cu2 Se6]'
_cell_volume [307.5682]
_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  0.3107  0.7500  0.8332  1.0
  Tl  Tl1  2  0.2224  0.2500  0.2546  1.0
  Cu  Cu2  2  0.0832  0.2500  0.6001  1.0
  Se  Se3  2  0.1116  0.2500  0.8643  1.0
  Se  Se4  2  0.2220  0.7500  0.5383  1.0
  Se  Se5  2  0.4638  0.7500  0.1475  1.0
]