data_[Rb6Tl8Cu2Br16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Rb  0.8200  2.3500  1.6600
  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 [16.6760]
_cell_length_b [9.4657]
_cell_length_c [9.4468]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.7517]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Rb3Tl4CuBr8]
_chemical_formula_sum '[Rb6 Tl8 Cu2 Br16]'
_cell_volume [1239.8415]
_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
[
  Rb  Rb0  4  0.2500  0.2500  0.5000  1.0
  Rb  Rb1  2  0.0000  0.5000  0.5000  1.0
  Tl  Tl2  4  0.2500  0.2500  0.0000  1.0
  Tl  Tl3  2  0.0000  0.0000  0.0000  1.0
  Tl  Tl4  2  0.0000  0.5000  0.0000  1.0
  Cu  Cu5  2  0.0000  0.0000  0.5000  1.0
  Br  Br6  8  0.0029  0.1966  0.7043  1.0
  Br  Br7  4  0.2267  0.5000  0.2222  1.0
  Br  Br8  4  0.2478  0.0000  0.2429  1.0
]