data_BaScPd2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.47
_cell_length_b   6.47
_cell_length_c   6.47
_cell_angle_alpha   41.26
_cell_angle_beta   41.26
_cell_angle_gamma   41.26
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaScPd2
_chemical_formula_sum   'Ba1 Sc1 Pd2'
_cell_volume   106.55
_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  0.0  0.87  1.0
  Sc  Sc3  1  0.0  0.0  0.0  1.0
  Pd  Pd1  1  0.0  0.0  0.2  1.0
  Pd  Pd2  1  0.0  0.0  0.54  1.0

data_BaScPd2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.9
_cell_length_b   4.56
_cell_length_c   6.47
_cell_angle_alpha   90.0
_cell_angle_beta   114.01
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BaScPd2
_chemical_formula_sum   'Ba2 Sc2 Pd4'
_cell_volume   213.11
_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  0.0  0.0  0.13  1.0
  Sc  Sc1  2  0.0  0.0  0.0  1.0
  Pd  Pd2  2  0.0  0.0  0.46  1.0
  Pd  Pd3  2  0.0  0.0  0.8  1.0

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