data_[Tl2Cu2As2Se6]
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
  As  2.1800  1.1500  0.6600
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [9.0314]
_cell_length_b [3.8936]
_cell_length_c [9.1903]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.7094]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [TlCuAsSe3]
_chemical_formula_sum '[Tl2 Cu2 As2 Se6]'
_cell_volume [306.0962]
_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  0.1901  0.2500  0.2329  1.0
  Cu  Cu1  2  0.0741  0.2500  0.5818  1.0
  As  As2  2  0.3370  0.7500  0.8679  1.0
  Se  Se3  2  0.1286  0.2500  0.8626  1.0
  Se  Se4  2  0.2139  0.7500  0.5322  1.0
  Se  Se5  2  0.4597  0.7500  0.1568  1.0
]