data_Mg2VPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.94
_cell_length_b   4.94
_cell_length_c   5.04
_cell_angle_alpha   101.21
_cell_angle_beta   101.21
_cell_angle_gamma   34.55
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2VPd
_chemical_formula_sum   'Mg2 V1 Pd1'
_cell_volume   68.33
_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  0.49  0.0  0.66  1.0
  Mg  Mg1  1  0.92  0.0  0.28  1.0
  V  V3  1  0.0  0.0  0.0  1.0
  Pd  Pd2  1  0.2  0.0  0.47  1.0

data_Mg2VPd
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.93
_cell_length_b   4.94
_cell_length_c   5.04
_cell_angle_alpha   101.21
_cell_angle_beta   90.0
_cell_angle_gamma   107.28
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2VPd
_chemical_formula_sum   'Mg2 V1 Pd1'
_cell_volume   68.33
_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  0.08  0.72  1.0
  Mg  Mg1  1  0.0  0.51  0.34  1.0
  V  V2  1  0.0  0.0  0.0  1.0
  Pd  Pd3  1  0.0  0.8  0.53  1.0

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