data_[Ba2Mg2Tl4Br12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Mg  1.3100  1.5000  0.8600
  Tl  1.6200  1.9000  1.3325
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.7649]
_cell_length_b [8.2263]
_cell_length_c [13.6008]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.9750]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [BaMg(TlBr3)2]
_chemical_formula_sum '[Ba2 Mg2 Tl4 Br12]'
_cell_volume [720.4504]
_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
[
  Ba  Ba0  2  0.5000  0.0000  0.0000  1.0
  Mg  Mg1  2  0.0000  0.0000  0.5000  1.0
  Tl  Tl2  4  0.2174  0.5779  0.7467  1.0
  Br  Br3  4  0.1052  0.7188  0.4378  1.0
  Br  Br4  4  0.2264  0.1752  0.4429  1.0
  Br  Br5  4  0.3430  0.5351  0.2251  1.0
]