data_Ba2Ta2Pd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.93
_cell_length_b   10.93
_cell_length_c   10.93
_cell_angle_alpha   160.04
_cell_angle_beta   160.04
_cell_angle_gamma   28.37
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2Ta2Pd
_chemical_formula_sum   'Ba2 Ta2 Pd1'
_cell_volume   152.2
_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  0.56  1.0
  Ba  Ba1  1  0.0  0.0  0.64  1.0
  Ta  Ta3  1  0.0  0.89  0.3  1.0
  Ta  Ta4  1  0.89  0.0  0.3  1.0
  Pd  Pd2  1  0.0  0.0  0.0  1.0

data_Ba2Ta2Pd
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.36
_cell_length_b   5.36
_cell_length_c   10.93
_cell_angle_alpha   90.0
_cell_angle_beta   104.18
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ba2Ta2Pd
_chemical_formula_sum   'Ba4 Ta4 Pd2'
_cell_volume   304.4
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  0.06  0.5  0.56  1.0
  Ba  Ba1  2  0.14  0.5  0.64  1.0
  Ta  Ta2  4  0.35  0.05  0.41  1.0
  Pd  Pd3  2  0.0  0.0  0.0  1.0

Ba Ba Ta Ta Pd
Ba Ba Ta Ta Pd 0 1 o o o 1 4 o o + 2 3 - + o 2 4 o + o 3 4 + o o 4 4 + o + 4 4 o + + 