data_Mg2SbPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.42
_cell_length_b   4.4
_cell_length_c   5.67
_cell_angle_alpha   90.0
_cell_angle_beta   106.53
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2SbPd
_chemical_formula_sum   'Mg2 Sb1 Pd1'
_cell_volume   81.8
_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  0.57  0.0  0.25  1.0
  Mg  Mg1  1  0.98  0.2  0.68  1.0
  Sb  Sb3  1  0.27  0.2  0.16  1.0
  Pd  Pd2  1  0.27  0.0  0.51  1.0

data_Mg2SbPd
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.42
_cell_length_b   4.4
_cell_length_c   5.67
_cell_angle_alpha   90.0
_cell_angle_beta   106.53
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2SbPd
_chemical_formula_sum   'Mg2 Sb1 Pd1'
_cell_volume   81.8
_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  0.57  0.0  0.25  1.0
  Mg  Mg1  1  0.98  0.2  0.68  1.0
  Sb  Sb2  1  0.27  0.2  0.16  1.0
  Pd  Pd3  1  0.27  0.0  0.51  1.0

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