data_MgPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.77
_cell_length_b   5.77
_cell_length_c   6.05
_cell_angle_alpha   105.39
_cell_angle_beta   105.39
_cell_angle_gamma   31.45
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgPd
_chemical_formula_sum   'Mg3 Pd3'
_cell_volume   100.95
_cell_formula_units_Z   3
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  0.67  0.0  0.54  1.0
  Mg  Mg1  1  0.69  0.0  0.61  1.0
  Mg  Mg2  1  0.56  0.0  0.54  1.0
  Pd  Pd3  1  0.19  0.0  0.55  1.0
  Pd  Pd4  1  0.15  0.0  0.54  1.0
  Pd  Pd5  1  0.05  0.0  0.62  1.0

data_MgPd
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.13
_cell_length_b   5.77
_cell_length_c   6.05
_cell_angle_alpha   105.39
_cell_angle_beta   90.0
_cell_angle_gamma   105.72
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgPd
_chemical_formula_sum   'Mg3 Pd3'
_cell_volume   100.95
_cell_formula_units_Z   3
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  0.31  0.39  1.0
  Mg  Mg1  1  0.0  0.33  0.46  1.0
  Mg  Mg2  1  0.0  0.44  0.46  1.0
  Pd  Pd3  1  0.0  0.81  0.45  1.0
  Pd  Pd4  1  0.0  0.85  0.46  1.0
  Pd  Pd5  1  0.0  0.95  0.38  1.0

Mg Mg Mg Pd Pd Pd
Mg Mg Mg Pd Pd Pd 0 1 o o o 0 2 o o o 1 2 o o o 3 4 o o o 4 5 o o o 