data_[Li8Mg4Br16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Mg  1.3100  1.5000  0.8600
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [7.9453]
_cell_length_b [7.9654]
_cell_length_c [10.6332]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [Li2MgBr4]
_chemical_formula_sum '[Li8 Mg4 Br16]'
_cell_volume [672.9539]
_cell_formula_units_Z [4]
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
[
  Li  Li0  4  0.0000  0.0000  0.0000  1.0
  Li  Li1  4  0.2500  0.2500  0.7500  1.0
  Mg  Mg2  4  0.0000  0.0000  0.5000  1.0
  Br  Br3  8  0.0000  0.0143  0.7462  1.0
  Br  Br4  8  0.2420  0.7500  0.5039  1.0
]