data_MgCr2Pd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.19
_cell_length_b   5.19
_cell_length_c   5.19
_cell_angle_alpha   145.9
_cell_angle_beta   135.14
_cell_angle_gamma   57.53
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgCr2Pd
_chemical_formula_sum   'Mg1 Cr2 Pd1'
_cell_volume   54.78
_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
  Mg  Mg2  1  0.0  0.0  0.0  1.0
  Cr  Cr0  1  0.52  0.0  0.3  1.0
  Cr  Cr1  1  0.0  0.98  0.25  1.0
  Pd  Pd3  1  0.0  0.0  0.55  1.0

data_MgCr2Pd
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.04
_cell_length_b   3.96
_cell_length_c   5.19
_cell_angle_alpha   112.43
_cell_angle_beta   107.05
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgCr2Pd
_chemical_formula_sum   'Mg1 Cr2 Pd1'
_cell_volume   54.78
_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
  Mg  Mg0  1  0.0  0.0  0.0  1.0
  Cr  Cr1  1  0.0  0.3  0.78  1.0
  Cr  Cr2  1  0.02  0.27  0.27  1.0
  Pd  Pd3  1  0.0  0.55  0.55  1.0

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