data_[Ac3La12Sc1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ac  1.1000  1.9500  1.2600
  La  1.1000  1.9500  1.1720
  Sc  1.3600  1.6000  0.8850
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [5.3100]
_cell_length_b [5.3100]
_cell_length_c [21.1063]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Ac3La12Sc]
_chemical_formula_sum '[Ac3 La12 Sc1]'
_cell_volume [595.1086]
_cell_formula_units_Z [1]
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
[
  La  La0  4  0.0000  0.5000  0.1171  1
  La  La1  4  0.0000  0.5000  0.3727  1
  Ac  Ac2  2  0.0000  0.0000  0.2446  1
  La  La3  2  0.5000  0.5000  0.2435  1
  Ac  Ac4  1  0.0000  0.0000  0.5000  1
  La  La5  1  0.5000  0.5000  0.0000  1
  La  La6  1  0.5000  0.5000  0.5000  1
  Sc  Sc7  1  0.0000  0.0000  0.0000  1
]