data_[Mg4Tl8Cu4Br20]
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 [Cmc2_1]
_cell_length_a [4.1193]
_cell_length_b [19.6589]
_cell_length_c [13.8145]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [MgTl2CuBr5]
_chemical_formula_sum '[Mg4 Tl8 Cu4 Br20]'
_cell_volume [1118.7041]
_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  0.2074  0.0194  1.0
  Tl  Tl1  4  0.0000  0.1192  0.6934  1.0
  Tl  Tl2  4  0.0000  0.1257  0.3192  1.0
  Cu  Cu3  4  0.0000  0.4373  0.4337  1.0
  Br  Br4  4  0.0000  0.0697  0.0300  1.0
  Br  Br5  4  0.0000  0.2898  0.6509  1.0
  Br  Br6  4  0.0000  0.3016  0.3845  1.0
  Br  Br7  4  0.0000  0.3423  0.0086  1.0
  Br  Br8  4  0.0000  0.4977  0.2843  1.0
]