data_[Mg4Tl4Cu4Br20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  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/c]
_cell_length_a [8.7716]
_cell_length_b [12.5403]
_cell_length_c [9.9200]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.5959]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [MgTlCuBr5]
_chemical_formula_sum '[Mg4 Tl4 Cu4 Br20]'
_cell_volume [999.9564]
_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
[
  Mg  Mg0  4  0.0000  0.0000  0.0000  1.0
  Tl  Tl1  4  0.0000  0.3335  0.7500  1.0
  Cu  Cu2  4  0.0000  0.3209  0.2500  1.0
  Br  Br3  8  0.0883  0.2042  0.0981  1.0
  Br  Br4  8  0.1703  0.4432  0.4379  1.0
  Br  Br5  4  0.0000  0.0688  0.7500  1.0
]