data_CsPd3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.21
_cell_length_b   3.66
_cell_length_c   7.66
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CsPd3
_chemical_formula_sum   'Cs1 Pd3'
_cell_volume   89.89
_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
  Cs  Cs0  1  0.0  0.0  0.83  1.0
  Pd  Pd1  1  0.6  0.83  0.34  1.0
  Pd  Pd2  1  0.0  0.0  0.0  1.0
  Pd  Pd3  1  0.6  0.83  0.31  1.0

data_CsPd3
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.21
_cell_length_b   3.66
_cell_length_c   7.66
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CsPd3
_chemical_formula_sum   'Cs1 Pd3'
_cell_volume   89.89
_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
  Cs  Cs0  1  0.0  0.0  0.83  1.0
  Pd  Pd1  1  0.0  0.0  0.0  1.0
  Pd  Pd2  1  0.6  0.83  0.31  1.0
  Pd  Pd3  1  0.6  0.83  0.34  1.0

Cs Pd Pd Pd
Cs Pd Pd Pd 0 2 o o + 1 3 o o o 