data_MgRePd2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.53
_cell_length_b   5.53
_cell_length_c   5.53
_cell_angle_alpha   150.69
_cell_angle_beta   129.7
_cell_angle_gamma   59.29
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgRePd2
_chemical_formula_sum   'Mg1 Re1 Pd2'
_cell_volume   63.17
_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  0.23  1.0
  Re  Re3  1  0.4  0.0  0.72  1.0
  Pd  Pd1  1  0.4  0.0  0.0  1.0
  Pd  Pd2  1  0.0  0.0  0.46  1.0

data_MgRePd2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.8
_cell_length_b   4.7
_cell_length_c   5.53
_cell_angle_alpha   115.15
_cell_angle_beta   104.65
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgRePd2
_chemical_formula_sum   'Mg1 Re1 Pd2'
_cell_volume   63.17
_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  0.77  0.77  0.77  1.0
  Re  Re1  1  0.68  0.28  0.68  1.0
  Pd  Pd2  1  0.39  1.0  0.39  1.0
  Pd  Pd3  1  0.54  0.54  0.54  1.0

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