data_[Ba4P4Pd12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  P  2.1900  1.0000  0.5500
  Pd  2.2000  1.4000  0.8462
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.7747]
_cell_length_b [5.6050]
_cell_length_c [12.0703]
_cell_angle_alpha [90.0000]
_cell_angle_beta [126.4989]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [BaPPd3]
_chemical_formula_sum '[Ba4 P4 Pd12]'
_cell_volume [422.8251]
_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  0.2972  0.6737  0.2131  1.0
  P  P1  4  0.2125  0.0328  0.4225  1.0
  Pd  Pd2  4  0.0353  0.2174  0.2017  1.0
  Pd  Pd3  4  0.1745  0.1153  0.0050  1.0
  Pd  Pd4  4  0.4929  0.7482  0.0330  1.0
]