data_[Mg2Sn2Br12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Sn  1.9600  1.4500  0.8300
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.7336]
_cell_length_b [13.0565]
_cell_length_c [6.7291]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.5612]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [MgSnBr6]
_chemical_formula_sum '[Mg2 Sn2 Br12]'
_cell_volume [553.9144]
_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
[
  Mg  Mg0  2  0.0000  0.0000  0.0000  1
  Sn  Sn1  2  0.0000  0.5000  0.5000  1
  Br  Br2  8  0.2471  0.1415  0.2468  1
  Br  Br3  4  0.2369  0.5000  0.2633  1
]