data_[Mg2Se12Br4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Se  2.5500  1.1500  1.0133
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.2976]
_cell_length_b [14.4018]
_cell_length_c [4.0947]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.5394]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Mg(Se3Br)2]
_chemical_formula_sum '[Mg2 Se12 Br4]'
_cell_volume [537.2103]
_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  1.0
  Se  Se1  8  0.1303  0.3660  0.0984  1.0
  Se  Se2  4  0.1880  0.5000  0.8010  1.0
  Br  Br3  4  0.0000  0.1246  0.5000  1.0
]