data_MgScPb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.42
_cell_length_b   5.42
_cell_length_c   3.51
_cell_angle_alpha   90.73
_cell_angle_beta   90.73
_cell_angle_gamma   98.86
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgScPb2
_chemical_formula_sum   'Mg1 Sc1 Pb2'
_cell_volume   101.77
_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
  Sc  Sc3  1  0.53  0.0  0.0  1.0
  Pb  Pb1  1  0.73  0.06  0.75  1.0
  Pb  Pb2  1  0.73  0.94  0.75  1.0

data_MgScPb2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.51
_cell_length_b   5.42
_cell_length_c   5.42
_cell_angle_alpha   98.86
_cell_angle_beta   90.73
_cell_angle_gamma   90.73
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgScPb2
_chemical_formula_sum   'Mg1 Sc1 Pb2'
_cell_volume   101.77
_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
  Sc  Sc1  1  0.0  0.53  0.0  1.0
  Pb  Pb2  1  0.75  0.73  0.06  1.0
  Pb  Pb3  1  0.75  0.73  0.94  1.0

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