data_Y2MgPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.32
_cell_length_b   9.32
_cell_length_c   9.32
_cell_angle_alpha   23.16
_cell_angle_beta   23.16
_cell_angle_gamma   23.16
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y2MgPd
_chemical_formula_sum   'Y2 Mg1 Pd1'
_cell_volume   109.78
_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
  Y  Y2  1  0.0  0.0  0.79  1.0
  Y  Y3  1  0.0  0.0  0.4  1.0
  Mg  Mg0  1  0.0  0.0  0.0  1.0
  Pd  Pd1  1  0.0  0.0  0.59  1.0

data_Y2MgPd
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.48
_cell_length_b   3.74
_cell_length_c   9.32
_cell_angle_alpha   90.0
_cell_angle_beta   103.4
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Y2MgPd
_chemical_formula_sum   'Y4 Mg2 Pd2'
_cell_volume   219.56
_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
  Y  Y0  2  0.0  0.0  0.21  1.0
  Y  Y1  2  0.0  0.0  0.6  1.0
  Mg  Mg2  2  0.0  0.0  0.0  1.0
  Pd  Pd3  2  0.0  0.0  0.41  1.0

Y Y Mg Pd
Y Y Mg Pd 0 3 o o o 0 2 o o + 1 3 o o o 