data_BaLaPd2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.39
_cell_length_b   6.39
_cell_length_c   6.39
_cell_angle_alpha   139.82
_cell_angle_beta   139.82
_cell_angle_gamma   58.13
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaLaPd2
_chemical_formula_sum   'Ba1 La1 Pd2'
_cell_volume   107.42
_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  0.0  0.58  1.0
  La  La1  1  0.0  0.19  0.79  1.0
  Pd  Pd2  1  0.0  0.0  0.0  1.0
  Pd  Pd3  1  0.19  0.0  0.79  1.0

data_BaLaPd2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.39
_cell_length_b   4.39
_cell_length_c   6.39
_cell_angle_alpha   110.09
_cell_angle_beta   110.09
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaLaPd2
_chemical_formula_sum   'Ba1 La1 Pd2'
_cell_volume   107.42
_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  0.42  0.0  0.42  1.0
  La  La1  1  0.4  0.19  0.4  1.0
  Pd  Pd2  1  0.0  0.0  0.0  1.0
  Pd  Pd3  1  0.21  0.0  0.4  1.0

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