data_[Li4Sn4Br12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Sn  1.9600  1.4500  0.8300
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.3768]
_cell_length_b [22.8230]
_cell_length_c [6.8770]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [LiSnBr3]
_chemical_formula_sum '[Li4 Sn4 Br12]'
_cell_volume [686.9582]
_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  0.3941  0.0672  1.0
  Sn  Sn1  4  0.0000  0.1592  0.9896  1.0
  Br  Br2  4  0.0000  0.0675  0.7212  1.0
  Br  Br3  4  0.0000  0.2912  0.2279  1.0
  Br  Br4  4  0.0000  0.4037  0.7000  1.0
]