data_ZrSi2Pd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.19
_cell_length_b   5.19
_cell_length_c   5.19
_cell_angle_alpha   136.19
_cell_angle_beta   136.19
_cell_angle_gamma   63.69
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrSi2Pd
_chemical_formula_sum   'Zr1 Si2 Pd1'
_cell_volume   65.97
_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
  Zr  Zr3  1  0.0  0.0  0.0  1.0
  Si  Si1  1  0.0  0.93  0.2  1.0
  Si  Si2  1  0.93  0.0  0.2  1.0
  Pd  Pd0  1  0.0  0.0  0.41  1.0

data_ZrSi2Pd
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.47
_cell_length_b   5.47
_cell_length_c   5.19
_cell_angle_alpha   90.0
_cell_angle_beta   121.84
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ZrSi2Pd
_chemical_formula_sum   'Zr2 Si4 Pd2'
_cell_volume   131.94
_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
  Zr  Zr0  2  0.0  0.0  0.0  1.0
  Si  Si1  4  0.03  0.03  0.27  1.0
  Pd  Pd2  2  0.0  0.0  0.41  1.0

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