data_Mg2AsPb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.3
_cell_length_b   3.62
_cell_length_c   7.72
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2AsPb
_chemical_formula_sum   'Mg2 As1 Pb1'
_cell_volume   92.15
_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  0.65  0.81  0.55  1.0
  Mg  Mg2  1  0.65  0.81  0.17  1.0
  As  As0  1  0.0  0.0  0.0  1.0
  Pb  Pb3  1  0.0  0.0  0.86  1.0

data_Mg2AsPb
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.3
_cell_length_b   3.62
_cell_length_c   7.72
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2AsPb
_chemical_formula_sum   'Mg2 As1 Pb1'
_cell_volume   92.15
_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  0.65  0.81  0.17  1.0
  Mg  Mg1  1  0.65  0.81  0.55  1.0
  As  As2  1  0.0  0.0  0.0  1.0
  Pb  Pb3  1  0.0  0.0  0.86  1.0

Mg Mg As Pb
Mg Mg As Pb 0 3 o + o 0 3 + + o 0 0 + o o 0 1 o o o 1 2 + + o 2 3 o o - 