data_[Li2Mg2In2Br12]
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
  In  1.7800  1.5500  0.9400
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P-31c]
_cell_length_a [6.8299]
_cell_length_b [6.8299]
_cell_length_c [12.7031]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [163]
_chemical_formula_structural [LiMgInBr6]
_chemical_formula_sum '[Li2 Mg2 In2 Br12]'
_cell_volume [513.1810]
_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
[
  Li  Li0  2  0.0000  0.0000  0.0000  1.0
  Mg  Mg1  2  0.3333  0.6667  0.7500  1.0
  In  In2  2  0.3333  0.6667  0.2500  1.0
  Br  Br3  12  0.0031  0.3488  0.6286  1.0
]