data_MgPd2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.17
_cell_length_b   4.25
_cell_length_c   5.28
_cell_angle_alpha   90.0
_cell_angle_beta   104.57
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgPd2Se
_chemical_formula_sum   'Mg1 Pd2 Se1'
_cell_volume   68.91
_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
  Mg  Mg0  1  0.37  0.0  0.79  1.0
  Pd  Pd1  1  0.16  0.13  0.04  1.0
  Pd  Pd2  1  0.8  0.0  0.28  1.0
  Se  Se3  1  0.01  0.13  0.56  1.0

data_MgPd2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.17
_cell_length_b   4.25
_cell_length_c   5.28
_cell_angle_alpha   90.0
_cell_angle_beta   104.57
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgPd2Se
_chemical_formula_sum   'Mg1 Pd2 Se1'
_cell_volume   68.91
_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
  Mg  Mg0  1  0.37  0.0  0.79  1.0
  Pd  Pd1  1  0.16  0.13  0.04  1.0
  Pd  Pd2  1  0.8  0.0  0.28  1.0
  Se  Se3  1  0.01  0.13  0.56  1.0

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