data_SrZr2Pd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.4
_cell_length_b   3.47
_cell_length_c   8.5
_cell_angle_alpha   90.0
_cell_angle_beta   93.18
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrZr2Pd
_chemical_formula_sum   'Sr1 Zr2 Pd1'
_cell_volume   100.08
_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
  Sr  Sr1  1  0.33  0.0  0.06  1.0
  Zr  Zr2  1  0.33  0.73  0.46  1.0
  Zr  Zr3  1  0.59  0.0  0.4  1.0
  Pd  Pd0  1  0.85  0.73  0.82  1.0

data_SrZr2Pd
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.4
_cell_length_b   3.47
_cell_length_c   8.5
_cell_angle_alpha   90.0
_cell_angle_beta   93.18
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrZr2Pd
_chemical_formula_sum   'Sr1 Zr2 Pd1'
_cell_volume   100.08
_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
  Sr  Sr0  1  0.33  0.0  0.06  1.0
  Zr  Zr1  1  0.33  0.73  0.46  1.0
  Zr  Zr2  1  0.59  0.0  0.4  1.0
  Pd  Pd3  1  0.85  0.73  0.82  1.0

Sr Zr Zr Pd
Sr Zr Zr Pd 0 3 - - - 0 3 o - - 0 3 - o - 0 0 + o o 0 0 o + o 0 2 o o o 1 2 o + o 1 3 o o o 1 3 - o o 3 3 + o o 3 3 o + o 