data_[Ba4Cu1Pd1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Cu  1.9000  1.3500  0.8200
  Pd  2.2000  1.4000  0.8462
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [7.9546]
_cell_length_b [4.6922]
_cell_length_c [8.1515]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.9062]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Ba4CuPd]
_chemical_formula_sum '[Ba4 Cu1 Pd1]'
_cell_volume [286.0727]
_cell_formula_units_Z [1]
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  0.2660  0.5000  0.2617  1
  Ba  Ba1  2  0.2677  0.0000  0.7497  1
  Cu  Cu2  1  0.5000  0.5000  0.0000  1
  Pd  Pd3  1  0.5000  0.0000  0.5000  1
]