data_[Ca1Ac2Al3Ag4]
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
  Al  1.6100  1.2500  0.6750
  Ag  1.9300  1.6000  1.0867
]
_symmetry_space_group_name_H-M [P-4m2]
_cell_length_a [4.6702]
_cell_length_b [4.6702]
_cell_length_c [11.3258]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [115]
_chemical_formula_structural [CaAc2Al3Ag4]
_chemical_formula_sum '[Ca1 Ac2 Al3 Ag4]'
_cell_volume [247.0223]
_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  0.0000  0.5000  0.7749  1
  Al  Al2  2  0.0000  0.5000  0.1169  1
  Al  Al3  1  0.0000  0.0000  0.5000  1
  Ag  Ag4  2  0.0000  0.5000  0.3464  1
  Ag  Ag5  1  0.0000  0.0000  0.0000  1
  Ag  Ag6  1  0.5000  0.5000  0.0000  1
]