data_BaTePd2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.53
_cell_length_b   4.74
_cell_length_c   5.48
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaTePd2
_chemical_formula_sum   'Ba1 Te1 Pd2'
_cell_volume   117.54
_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  0.37  0.74  1.0
  Te  Te3  1  0.0  0.0  0.0  1.0
  Pd  Pd1  1  0.26  0.0  0.07  1.0
  Pd  Pd2  1  0.26  0.0  0.41  1.0

data_BaTePd2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.53
_cell_length_b   4.74
_cell_length_c   5.48
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaTePd2
_chemical_formula_sum   'Ba1 Te1 Pd2'
_cell_volume   117.54
_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  0.37  0.74  1.0
  Te  Te1  1  0.0  0.0  0.0  1.0
  Pd  Pd2  1  0.26  0.0  0.07  1.0
  Pd  Pd3  1  0.26  0.0  0.41  1.0

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