data_MgZn2Pd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.89
_cell_length_b   8.89
_cell_length_c   8.89
_cell_angle_alpha   19.21
_cell_angle_beta   19.21
_cell_angle_gamma   19.21
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgZn2Pd
_chemical_formula_sum   'Mg1 Zn2 Pd1'
_cell_volume   66.54
_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
  Zn  Zn2  1  0.0  0.0  0.8  1.0
  Zn  Zn3  1  0.0  0.0  0.37  1.0
  Pd  Pd1  1  0.0  0.0  0.09  1.0

data_MgZn2Pd
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.14
_cell_length_b   2.97
_cell_length_c   8.89
_cell_angle_alpha   90.0
_cell_angle_beta   101.11
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   MgZn2Pd
_chemical_formula_sum   'Mg2 Zn4 Pd2'
_cell_volume   133.07
_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
  Zn  Zn1  2  0.0  0.0  0.2  1.0
  Zn  Zn2  2  0.0  0.0  0.63  1.0
  Pd  Pd3  2  0.0  0.0  0.91  1.0

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