data_[Mg2Tl3Br1]
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
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Pmm2]
_cell_length_a [5.3789]
_cell_length_b [21.3178]
_cell_length_c [3.4437]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [Mg2Tl3Br]
_chemical_formula_sum '[Mg2 Tl3 Br1]'
_cell_volume [394.8694]
_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  2  0.0000  0.3710  0.9873  1
  Tl  Tl1  2  0.5000  0.3518  0.4997  1
  Tl  Tl2  1  0.5000  0.5000  0.2977  1
  Br  Br3  1  0.0000  0.5000  0.8201  1
]