data_MgNi2Pd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.63
_cell_length_b   4.63
_cell_length_c   4.63
_cell_angle_alpha   131.96
_cell_angle_beta   131.96
_cell_angle_gamma   70.29
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgNi2Pd
_chemical_formula_sum   'Mg1 Ni2 Pd1'
_cell_volume   53.62
_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
  Ni  Ni1  1  0.88  0.0  0.89  1.0
  Ni  Ni2  1  0.0  0.88  0.89  1.0
  Pd  Pd3  1  0.0  0.0  0.78  1.0

data_MgNi2Pd
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.32
_cell_length_b   5.32
_cell_length_c   4.63
_cell_angle_alpha   90.0
_cell_angle_beta   125.14
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   MgNi2Pd
_chemical_formula_sum   'Mg2 Ni4 Pd2'
_cell_volume   107.23
_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
  Ni  Ni1  4  0.06  0.06  0.01  1.0
  Pd  Pd2  2  0.0  0.0  0.78  1.0

Mg Ni Ni Pd