data_[Ca4B4Pd12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  B  2.0400  0.8500  0.4100
  Pd  2.2000  1.4000  0.8462
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.5149]
_cell_length_b [5.5622]
_cell_length_c [9.9239]
_cell_angle_alpha [90.0000]
_cell_angle_beta [128.3033]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CaBPd3]
_chemical_formula_sum '[Ca4 B4 Pd12]'
_cell_volume [325.5187]
_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
[
  Ca  Ca0  4  0.1850  0.2224  0.0789  1
  B  B1  4  0.2392  0.5645  0.3371  1
  Pd  Pd2  4  0.0871  0.5930  0.8045  1
  Pd  Pd3  4  0.3160  0.7118  0.1799  1
  Pd  Pd4  4  0.4493  0.2431  0.9576  1
]