data_Ba2MgPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.71
_cell_length_b   4.71
_cell_length_c   8.91
_cell_angle_alpha   102.92
_cell_angle_beta   102.92
_cell_angle_gamma   57.15
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2MgPd
_chemical_formula_sum   'Ba2 Mg1 Pd1'
_cell_volume   160.55
_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  0.69  0.0  0.6  1.0
  Ba  Ba1  1  0.32  0.0  0.02  1.0
  Mg  Mg2  1  0.0  0.0  0.0  1.0
  Pd  Pd3  1  0.0  0.0  0.31  1.0

data_Ba2MgPd
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.5
_cell_length_b   4.71
_cell_length_c   8.91
_cell_angle_alpha   102.92
_cell_angle_beta   90.0
_cell_angle_gamma   118.57
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2MgPd
_chemical_formula_sum   'Ba2 Mg1 Pd1'
_cell_volume   160.55
_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  0.31  0.4  1.0
  Ba  Ba1  1  0.0  0.68  0.98  1.0
  Mg  Mg2  1  0.0  0.0  0.0  1.0
  Pd  Pd3  1  0.0  1.0  0.69  1.0

Ba Ba Mg Pd
Ba Ba Mg Pd 0 3 o o o 0 3 + o o 0 2 + o + 1 2 o o o 1 3 o o o 2 3 o o o 