data_Mg2MnPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.27
_cell_length_b   4.51
_cell_length_c   4.58
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2MnPd
_chemical_formula_sum   'Mg2 Mn1 Pd1'
_cell_volume   67.63
_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
  Mg  Mg1  1  0.64  0.0  0.29  1.0
  Mn  Mn2  1  0.64  0.26  0.0  1.0
  Pd  Pd3  1  0.0  0.26  0.29  1.0

data_Mg2MnPd
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.27
_cell_length_b   4.51
_cell_length_c   4.58
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2MnPd
_chemical_formula_sum   'Mg2 Mn1 Pd1'
_cell_volume   67.63
_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
  Mg  Mg1  1  0.64  0.0  0.29  1.0
  Mn  Mn2  1  0.64  0.26  0.0  1.0
  Pd  Pd3  1  -0.0  0.26  0.29  1.0

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