data_[Tl2Ga2Cu2Se6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Ga  1.8100  1.3000  0.7600
  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 [8.0302]
_cell_length_b [3.7440]
_cell_length_c [10.6322]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.3236]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [TlGaCuSe3]
_chemical_formula_sum '[Tl2 Ga2 Cu2 Se6]'
_cell_volume [301.6518]
_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  0.2452  0.7500  0.6989  1
  Ga  Ga1  2  0.1720  0.2500  0.1095  1
  Cu  Cu2  2  0.4209  0.7500  0.4106  1
  Se  Se3  2  0.0446  0.2500  0.8611  1
  Se  Se4  2  0.2602  0.2500  0.4607  1
  Se  Se5  2  0.4009  0.7500  0.1766  1
]