data_[Ca1Ac2Sn3Pd6]
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
  Pd  2.2000  1.4000  0.8462
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.2625]
_cell_length_b [4.2625]
_cell_length_c [17.5935]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [CaAc2(SnPd2)3]
_chemical_formula_sum '[Ca1 Ac2 Sn3 Pd6]'
_cell_volume [319.6474]
_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  0.5000  0.5000  0.5000  1
  Ac  Ac1  2  0.5000  0.5000  0.1762  1
  Sn  Sn2  2  0.0000  0.0000  0.2962  1
  Sn  Sn3  1  0.0000  0.0000  0.0000  1
  Pd  Pd4  4  0.0000  0.5000  0.3821  1
  Pd  Pd5  2  0.0000  0.0000  0.1455  1
]