data_MgBePd2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.23
_cell_length_b   4.23
_cell_length_c   3.1
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   92.55
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgBePd2
_chemical_formula_sum   'Mg1 Be1 Pd2'
_cell_volume   55.56
_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  Mg1  1  0.93  0.0  0.0  1.0
  Be  Be0  1  0.0  0.0  0.0  1.0
  Pd  Pd2  1  0.46  0.47  0.55  1.0
  Pd  Pd3  1  0.46  0.53  0.55  1.0

data_MgBePd2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.1
_cell_length_b   4.23
_cell_length_c   4.23
_cell_angle_alpha   92.55
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgBePd2
_chemical_formula_sum   'Mg1 Be1 Pd2'
_cell_volume   55.56
_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  0.93  0.0  1.0
  Be  Be1  1  0.0  0.0  0.0  1.0
  Pd  Pd2  1  0.55  0.46  0.47  1.0
  Pd  Pd3  1  0.55  0.46  0.53  1.0

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