data_[Ca6Ac3Nd3Ag12]
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
  Nd  1.1400  1.8500  1.2765
  Ag  1.9300  1.6000  1.0867
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [5.3438]
_cell_length_b [5.3438]
_cell_length_c [26.3537]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ca2AcNdAg4]
_chemical_formula_sum '[Ca6 Ac3 Nd3 Ag12]'
_cell_volume [651.7351]
_cell_formula_units_Z [3]
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  6  0.0000  0.0000  0.2478  1
  Ac  Ac1  3  0.0000  0.0000  0.0000  1
  Nd  Nd2  3  -0.0000  -0.0000  0.5000  1
  Ag  Ag3  6  0.0000  0.0000  0.1274  1
  Ag  Ag4  6  0.0000  0.0000  0.3790  1
]