data_[Ca16La16Ag16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  La  1.1000  1.9500  1.1720
  Ag  1.9300  1.6000  1.0867
]
_symmetry_space_group_name_H-M [Fddd]
_cell_length_a [10.2043]
_cell_length_b [10.6753]
_cell_length_c [14.9265]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [70]
_chemical_formula_structural [CaLaAg]
_chemical_formula_sum '[Ca16 La16 Ag16]'
_cell_volume [1626.0041]
_cell_formula_units_Z [16]
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  16  0.0000  0.0000  0.1212  1
  La  La1  16  0.0000  0.0000  0.3743  1
  Ag  Ag2  16  0.0000  0.2455  0.5000  1
]