data_[Mg1Tl1Sb1Br6]
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
  Sb  2.0500  1.4500  0.8300
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P312]
_cell_length_a [7.1845]
_cell_length_b [7.1845]
_cell_length_c [7.3506]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [149]
_chemical_formula_structural [MgTlSbBr6]
_chemical_formula_sum '[Mg1 Tl1 Sb1 Br6]'
_cell_volume [328.5879]
_cell_formula_units_Z [1]
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  1  0.3333  0.6667  0.5000  1.0
  Tl  Tl1  1  0.0000  0.0000  0.0000  1.0
  Sb  Sb2  1  0.6667  0.3333  0.5000  1.0
  Br  Br3  6  0.0139  0.3764  0.7161  1.0
]