data_[Mg4W2Br2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  W  2.3600  1.3500  0.7667
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [10.8548]
_cell_length_b [3.0197]
_cell_length_c [5.2391]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.5163]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Mg2WBr]
_chemical_formula_sum '[Mg4 W2 Br2]'
_cell_volume [164.6400]
_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  0.2866  0.5000  0.3296  1
  Mg  Mg1  2  0.4872  0.5000  0.9579  1
  W  W2  2  0.0256  0.5000  0.4484  1
  Br  Br3  2  0.2006  0.0000  0.7641  1
]