data_[Li4Tl8Cu4Br20]
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 [Cmc2_1]
_cell_length_a [4.0571]
_cell_length_b [20.1524]
_cell_length_c [13.3896]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [LiTl2CuBr5]
_chemical_formula_sum '[Li4 Tl8 Cu4 Br20]'
_cell_volume [1094.7257]
_cell_formula_units_Z [4]
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  4  0.0000  0.2125  0.0272  1.0
  Tl  Tl1  4  0.0000  0.1255  0.3140  1.0
  Tl  Tl2  4  0.0000  0.1341  0.6855  1.0
  Cu  Cu3  4  0.0000  0.4359  0.4368  1.0
  Br  Br4  4  0.0000  0.0418  0.0311  1.0
  Br  Br5  4  0.0000  0.2953  0.6611  1.0
  Br  Br6  4  0.0000  0.3192  0.3871  1.0
  Br  Br7  4  0.0000  0.3411  0.0008  1.0
  Br  Br8  4  0.0000  0.4951  0.2804  1.0
]