data_[Tl6Cu2As4Se12]
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 [C2/m]
_cell_length_a [6.9107]
_cell_length_b [11.9530]
_cell_length_c [7.5468]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.6581]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Tl3Cu(AsSe3)2]
_chemical_formula_sum '[Tl6 Cu2 As4 Se12]'
_cell_volume [594.0220]
_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  0.1746  0.5000  1
  Tl  Tl1  2  0.0000  0.5000  0.5000  1
  Cu  Cu2  2  0.0000  0.0000  0.0000  1
  As  As3  4  0.0000  0.3351  0.0000  1
  Se  Se4  8  0.2257  0.1600  0.1960  1
  Se  Se5  4  0.2434  0.5000  0.2011  1
]