data_Mg2VPb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.58
_cell_length_b   5.58
_cell_length_c   3.07
_cell_angle_alpha   95.98
_cell_angle_beta   95.98
_cell_angle_gamma   117.71
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2VPb
_chemical_formula_sum   'Mg2 V1 Pb1'
_cell_volume   82.8
_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  0.13  0.39  0.5  1.0
  Mg  Mg1  1  0.13  0.61  0.5  1.0
  V  V3  1  0.0  0.0  0.0  1.0
  Pb  Pb2  1  0.89  0.0  0.0  1.0

data_Mg2VPb
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.07
_cell_length_b   5.58
_cell_length_c   5.58
_cell_angle_alpha   117.71
_cell_angle_beta   95.98
_cell_angle_gamma   95.98
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2VPb
_chemical_formula_sum   'Mg2 V1 Pb1'
_cell_volume   82.8
_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  0.5  0.13  0.61  1.0
  Mg  Mg1  1  0.5  0.13  0.39  1.0
  V  V2  1  0.0  0.0  0.0  1.0
  Pb  Pb3  1  0.0  0.89  0.0  1.0

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