data_MgPd4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.84
_cell_length_b   4.84
_cell_length_c   4.84
_cell_angle_alpha   99.88
_cell_angle_beta   99.88
_cell_angle_gamma   131.06
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgPd4
_chemical_formula_sum   'Mg1 Pd4'
_cell_volume   77.91
_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  0.0  0.0  0.0  1.0
  Pd  Pd1  1  0.87  0.63  0.01  1.0
  Pd  Pd2  1  0.74  0.24  0.0  1.0
  Pd  Pd3  1  0.24  0.49  0.0  1.0
  Pd  Pd4  1  0.37  0.87  0.01  1.0

data_MgPd4
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.01
_cell_length_b   8.81
_cell_length_c   4.84
_cell_angle_alpha   90.0
_cell_angle_beta   114.47
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   MgPd4
_chemical_formula_sum   'Mg2 Pd8'
_cell_volume   155.81
_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
  Mg  Mg0  2  0.0  0.0  0.0  1.0
  Pd  Pd1  2  0.12  0.5  0.75  1.0
  Pd  Pd2  2  0.24  0.0  0.5  1.0
  Pd  Pd3  2  0.37  0.5  0.5  1.0
  Pd  Pd4  2  0.49  0.0  0.25  1.0

Mg Pd Pd Pd Pd
Mg Pd Pd Pd Pd 0 1 - - o 0 3 o o o 1 2 o o o 2 4 o - o 3 4 o o o 