data_MgPd3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.87
_cell_length_b   3.87
_cell_length_c   5.65
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgPd3
_chemical_formula_sum   'Mg1 Pd3'
_cell_volume   62.9
_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  0.0  0.0  0.0  1.0
  Pd  Pd1  1  0.0  0.0  0.83  1.0
  Pd  Pd2  1  0.44  0.94  0.4  1.0
  Pd  Pd3  1  0.44  0.94  0.25  1.0

data_MgPd3
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.87
_cell_length_b   3.87
_cell_length_c   5.65
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgPd3
_chemical_formula_sum   'Mg1 Pd3'
_cell_volume   62.9
_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  0.0  0.0  0.0  1.0
  Pd  Pd1  1  0.0  0.0  0.83  1.0
  Pd  Pd2  1  0.44  0.94  0.25  1.0
  Pd  Pd3  1  0.44  0.94  0.4  1.0

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