data_BaGePd2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.78
_cell_length_b   5.78
_cell_length_c   5.78
_cell_angle_alpha   143.83
_cell_angle_beta   125.73
_cell_angle_gamma   66.97
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaGePd2
_chemical_formula_sum   'Ba1 Ge1 Pd2'
_cell_volume   91.34
_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  0.64  0.12  1.0
  Ge  Ge1  1  0.0  0.0  0.63  1.0
  Pd  Pd2  1  0.0  0.64  0.6  1.0
  Pd  Pd3  1  0.0  0.0  0.11  1.0

data_BaGePd2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.59
_cell_length_b   5.27
_cell_length_c   5.78
_cell_angle_alpha   117.13
_cell_angle_beta   108.09
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaGePd2
_chemical_formula_sum   'Ba1 Ge1 Pd2'
_cell_volume   91.34
_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  0.36  0.48  0.48  1.0
  Ge  Ge1  1  0.0  0.63  0.63  1.0
  Pd  Pd2  1  0.0  0.11  0.11  1.0
  Pd  Pd3  1  0.36  0.97  0.97  1.0

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