data_[La4Cd4B4]
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
  B  2.0400  0.8500  0.4100
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.6832]
_cell_length_b [4.0589]
_cell_length_c [7.1835]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.2271]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [LaCdB]
_chemical_formula_sum '[La4 Cd4 B4]'
_cell_volume [275.9307]
_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  4  0.1176  0.5000  0.3205  1
  Cd  Cd1  4  0.1364  0.0000  0.9220  1
  B  B2  4  0.0761  0.0000  0.5675  1
]