data_[Tl2Cu2Se2]
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
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [4.1119]
_cell_length_b [5.5428]
_cell_length_c [6.7788]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.2583]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [TlCuSe]
_chemical_formula_sum '[Tl2 Cu2 Se2]'
_cell_volume [147.5404]
_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  0.0926  0.1561  0.6704  1.0
  Cu  Cu1  2  0.2210  0.7438  0.9443  1.0
  Se  Se2  2  0.3444  0.0712  0.1946  1.0
]