data_[Ba2Ca6Pd2]
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/m]
_cell_length_a [6.8574]
_cell_length_b [8.2205]
_cell_length_c [7.1434]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.9024]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [BaCa3Pd]
_chemical_formula_sum '[Ba2 Ca6 Pd2]'
_cell_volume [401.7464]
_cell_formula_units_Z [2]
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  2  0.2408  0.5000  0.3274  1.0
  Ca  Ca1  4  0.2594  0.2328  0.8397  1.0
  Ca  Ca2  2  0.2439  0.0000  0.3421  1.0
  Pd  Pd3  1  0.0000  0.0000  0.0000  1.0
  Pd  Pd4  1  0.5000  0.5000  0.0000  1.0
]