data_[Li2Tl4Cu4Br12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Tl  1.6200  1.9000  1.3325
  Cu  1.9000  1.3500  0.8200
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.5500]
_cell_length_b [7.2937]
_cell_length_c [8.0956]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.3771]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [LiTl2(CuBr3)2]
_chemical_formula_sum '[Li2 Tl4 Cu4 Br12]'
_cell_volume [697.2006]
_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
[
  Li  Li0  2  0.0000  0.5000  0.5000  1.0
  Tl  Tl1  4  0.2203  0.5000  0.1966  1.0
  Cu  Cu2  4  0.0571  0.0000  0.2656  1.0
  Br  Br3  8  0.0607  0.2552  0.7854  1.0
  Br  Br4  4  0.2487  0.0000  0.3663  1.0
]