data_[Ba4Ca12Pd4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Ca  1.0000  1.8000  1.1400
  Pd  2.2000  1.4000  0.8462
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.2517]
_cell_length_b [7.2137]
_cell_length_c [13.3437]
_cell_angle_alpha [90.0000]
_cell_angle_beta [126.3749]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [BaCa3Pd]
_chemical_formula_sum '[Ba4 Ca12 Pd4]'
_cell_volume [794.5335]
_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
[
  Ba  Ba0  4  0.1953  0.6718  0.0601  1.0
  Ca  Ca1  4  0.0690  0.1077  0.8271  1.0
  Ca  Ca2  4  0.3104  0.1789  0.2164  1.0
  Ca  Ca3  4  0.4681  0.7488  0.4331  1.0
  Pd  Pd4  4  0.2395  0.0439  0.3794  1.0
]