data_[Tl4Cu2Se2Cl12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Cu  1.9000  1.3500  0.8200
  Se  2.5500  1.1500  1.0133
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [Pmmn]
_cell_length_a [7.2371]
_cell_length_b [10.6632]
_cell_length_c [7.4998]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [59]
_chemical_formula_structural [Tl2CuSeCl6]
_chemical_formula_sum '[Tl4 Cu2 Se2 Cl12]'
_cell_volume [578.7637]
_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  4  0.0000  0.2289  0.3178  1.0
  Cu  Cu1  2  0.0000  0.5000  0.6769  1.0
  Se  Se2  2  0.0000  0.0000  0.7984  1.0
  Cl  Cl3  4  0.0000  0.2959  0.7192  1.0
  Cl  Cl4  4  0.2312  0.0000  0.0088  1.0
  Cl  Cl5  4  0.2408  0.0000  0.5390  1.0
]