data_ZnPd2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.09
_cell_length_b   3.09
_cell_length_c   6.66
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnPd2Se
_chemical_formula_sum   'Zn1 Pd2 Se1'
_cell_volume   63.48
_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
  Zn  Zn3  1  0.0  0.0  0.0  1.0
  Pd  Pd0  1  0.54  0.54  0.52  1.0
  Pd  Pd1  1  0.54  0.54  0.14  1.0
  Se  Se2  1  0.0  0.0  0.33  1.0

data_ZnPd2Se
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.37
_cell_length_b   4.37
_cell_length_c   6.66
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ZnPd2Se
_chemical_formula_sum   'Zn2 Pd4 Se2'
_cell_volume   126.96
_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
  Zn  Zn0  2  0.0  0.0  0.0  1.0
  Pd  Pd1  2  0.04  0.5  0.14  1.0
  Pd  Pd2  2  0.04  0.5  0.52  1.0
  Se  Se3  2  0.0  0.0  0.33  1.0

Zn Pd Pd Se
Zn Pd Pd Se 0 2 - - o 0 2 - o o 0 2 o - o 0 2 o o o 0 3 o o o 1 3 o o o 1 3 o + o 1 3 + o o 1 3 + + o 1 2 o o o 2 3 o o o 2 3 o + o 2 3 + o o 2 3 + + o 