data_[Ac4Sc8In12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ac  1.1000  1.9500  1.2600
  Sc  1.3600  1.6000  0.8850
  In  1.7800  1.5500  0.9400
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [11.5740]
_cell_length_b [8.8129]
_cell_length_c [6.7229]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [AcSc2In3]
_chemical_formula_sum '[Ac4 Sc8 In12]'
_cell_volume [685.7387]
_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
[
  Ac  Ac0  4  0.0000  0.3436  0.2500  1
  Sc  Sc1  8  0.2126  0.0000  0.0000  1
  In  In2  8  0.1560  0.2924  0.7500  1
  In  In3  4  0.0000  0.0376  0.7500  1
]