data_[Li4In4Br12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  In  1.7800  1.5500  0.9400
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [7.0541]
_cell_length_b [10.7554]
_cell_length_c [8.5041]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.5490]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [LiInBr3]
_chemical_formula_sum '[Li4 In4 Br12]'
_cell_volume [638.0303]
_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  2  0.0000  0.0000  0.5000  1.0
  Li  Li1  2  0.5000  0.0000  0.0000  1.0
  In  In2  2  0.0084  0.7500  0.0676  1.0
  In  In3  2  0.1250  0.7500  0.7716  1.0
  Br  Br4  4  0.1650  0.5564  0.2223  1.0
  Br  Br5  4  0.3349  0.5613  0.7046  1.0
  Br  Br6  2  0.1297  0.2500  0.4837  1.0
  Br  Br7  2  0.3648  0.2500  0.9338  1.0
]