data_[Sc4In4Cl12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  In  1.7800  1.5500  0.9400
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.4591]
_cell_length_b [16.0290]
_cell_length_c [9.9823]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [ScInCl3]
_chemical_formula_sum '[Sc4 In4 Cl12]'
_cell_volume [553.4843]
_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
[
  Sc  Sc0  4  0.0000  0.5000  0.0000  1
  In  In1  4  0.0000  0.2245  0.2500  1
  Cl  Cl2  8  0.0000  0.1150  0.5317  1
  Cl  Cl3  4  0.0000  0.4683  0.7500  1
]