data_Ba2BePd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.53
_cell_length_b   5.53
_cell_length_c   3.97
_cell_angle_alpha   90.82
_cell_angle_beta   90.82
_cell_angle_gamma   90.43
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2BePd
_chemical_formula_sum   'Ba2 Be1 Pd1'
_cell_volume   121.56
_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  1  0.91  0.96  0.98  1.0
  Ba  Ba1  1  0.91  0.04  0.98  1.0
  Be  Be2  1  0.0  0.0  0.0  1.0
  Pd  Pd3  1  0.9  0.0  0.0  1.0

data_Ba2BePd
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.97
_cell_length_b   5.53
_cell_length_c   5.53
_cell_angle_alpha   90.0
_cell_angle_beta   90.82
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Ba2BePd
_chemical_formula_sum   'Ba2 Be1 Pd1'
_cell_volume   121.58
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.98  0.04  0.91  1.0
  Be  Be1  1  0.0  0.0  0.0  1.0
  Pd  Pd2  1  0.0  0.0  0.9  1.0

Ba Ba Be Pd
Ba Ba Be Pd 0 3 o + + 0 2 + + + 1 3 o o + 1 2 + o + 2 3 - o o 