data_[Li2Sc2In4Br12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Sc  1.3600  1.6000  0.8850
  In  1.7800  1.5500  0.9400
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.4334]
_cell_length_b [7.7021]
_cell_length_c [12.8968]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.8851]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LiSc(InBr3)2]
_chemical_formula_sum '[Li2 Sc2 In4 Br12]'
_cell_volume [605.6911]
_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  0.5000  0.0000  0.0000  1
  Sc  Sc1  2  0.0000  0.0000  0.5000  1
  In  In2  4  0.2708  0.0723  0.2533  1
  Br  Br3  4  0.1687  0.0106  0.7465  1
  Br  Br4  4  0.2343  0.7138  0.5379  1
  Br  Br5  4  0.3281  0.1982  0.5382  1
]