data_Mg2AsPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.55
_cell_length_b   3.55
_cell_length_c   5.77
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2AsPd
_chemical_formula_sum   'Mg2 As1 Pd1'
_cell_volume   72.66
_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  Mg1  1  0.77  0.77  0.65  1.0
  Mg  Mg2  1  0.0  0.0  0.65  1.0
  As  As0  1  0.0  0.0  0.36  1.0
  Pd  Pd3  1  0.77  0.77  0.77  1.0

data_Mg2AsPd
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.02
_cell_length_b   5.02
_cell_length_c   5.77
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Mg2AsPd
_chemical_formula_sum   'Mg4 As2 Pd2'
_cell_volume   145.33
_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  0.65  1.0
  Mg  Mg1  2  0.27  0.5  0.65  1.0
  As  As2  2  0.0  0.0  0.36  1.0
  Pd  Pd3  2  0.27  0.5  0.77  1.0

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