data_Ca2MgPb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.8
_cell_length_b   10.8
_cell_length_c   10.8
_cell_angle_alpha   20.07
_cell_angle_beta   20.07
_cell_angle_gamma   20.07
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2MgPb
_chemical_formula_sum   'Ca2 Mg1 Pb1'
_cell_volume   129.77
_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
  Ca  Ca0  1  0.0  0.0  0.89  1.0
  Ca  Ca1  1  0.0  0.0  0.85  1.0
  Mg  Mg2  1  0.0  0.0  0.0  1.0
  Pb  Pb3  1  0.0  0.0  0.87  1.0

data_Ca2MgPb
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.52
_cell_length_b   3.76
_cell_length_c   10.8
_cell_angle_alpha   90.0
_cell_angle_beta   101.61
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ca2MgPb
_chemical_formula_sum   'Ca4 Mg2 Pb2'
_cell_volume   259.55
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  Ca  Ca0  2  0.0  0.0  0.11  1.0
  Ca  Ca1  2  0.0  0.0  0.15  1.0
  Mg  Mg2  2  0.0  0.0  0.0  1.0
  Pb  Pb3  2  0.0  0.0  0.13  1.0

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