data_[Ca1Ac3Sn12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Ac  1.1000  1.9500  1.2600
  Sn  1.9600  1.4500  0.8300
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.8688]
_cell_length_b [4.8688]
_cell_length_c [19.6134]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Ca(AcSn4)3]
_chemical_formula_sum '[Ca1 Ac3 Sn12]'
_cell_volume [464.9415]
_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
[
  Ca  Ca0  1  0.0000  0.0000  0.0000  1
  Ac  Ac1  2  0.0000  0.0000  0.2467  1
  Ac  Ac2  1  0.0000  0.0000  0.5000  1
  Sn  Sn3  4  0.0000  0.5000  0.1180  1
  Sn  Sn4  4  0.0000  0.5000  0.3730  1
  Sn  Sn5  2  0.5000  0.5000  0.2455  1
  Sn  Sn6  1  0.5000  0.5000  0.0000  1
  Sn  Sn7  1  0.5000  0.5000  0.5000  1
]