data_Ba2LaPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.26
_cell_length_b   9.26
_cell_length_c   4.73
_cell_angle_alpha   103.65
_cell_angle_beta   103.65
_cell_angle_gamma   24.23
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2LaPd
_chemical_formula_sum   'Ba2 La1 Pd1'
_cell_volume   161.72
_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  0.16  0.0  0.87  1.0
  Ba  Ba1  1  0.82  0.0  0.72  1.0
  La  La2  1  0.49  0.0  0.3  1.0
  Pd  Pd3  1  0.0  0.0  0.0  1.0

data_Ba2LaPd
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.89
_cell_length_b   4.73
_cell_length_c   9.26
_cell_angle_alpha   103.65
_cell_angle_beta   102.12
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2LaPd
_chemical_formula_sum   'Ba2 La1 Pd1'
_cell_volume   161.72
_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  0.0  0.72  0.82  1.0
  Ba  Ba1  1  0.0  0.87  0.16  1.0
  La  La2  1  0.0  0.3  0.49  1.0
  Pd  Pd3  1  0.0  0.0  0.0  1.0

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