data_[La12Cd4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  Cd  1.6900  1.5500  1.0900
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [6.5837]
_cell_length_b [11.4422]
_cell_length_c [7.0146]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [La3Cd]
_chemical_formula_sum '[La12 Cd4]'
_cell_volume [528.4224]
_cell_formula_units_Z [4]
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
[
  La  La0  8  0.2258  0.5332  0.5957  1.0
  La  La1  4  0.0177  0.2500  0.8537  1.0
  Cd  Cd2  4  0.1027  0.2500  0.3676  1.0
]