data_Mg2NbPb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.98
_cell_length_b   5.98
_cell_length_c   4.92
_cell_angle_alpha   112.42
_cell_angle_beta   112.42
_cell_angle_gamma   31.92
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2NbPb
_chemical_formula_sum   'Mg2 Nb1 Pb1'
_cell_volume   85.4
_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  0.03  0.0  0.07  1.0
  Mg  Mg1  1  0.52  0.0  0.45  1.0
  Nb  Nb2  1  0.0  0.0  0.0  1.0
  Pb  Pb3  1  0.77  0.0  0.26  1.0

data_Mg2NbPb
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.29
_cell_length_b   4.92
_cell_length_c   5.98
_cell_angle_alpha   112.42
_cell_angle_beta   105.96
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2NbPb
_chemical_formula_sum   'Mg2 Nb1 Pb1'
_cell_volume   85.4
_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  0.07  0.03  1.0
  Mg  Mg1  1  0.0  0.45  0.52  1.0
  Nb  Nb2  1  0.0  0.0  0.0  1.0
  Pb  Pb3  1  0.0  0.26  0.77  1.0

Mg Mg Nb Pb
Mg Mg Nb Pb 0 2 o o o 0 3 - o o 1 3 o o o 2 3 - o o 