data_CaMgPb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.35
_cell_length_b   6.35
_cell_length_c   5.53
_cell_angle_alpha   109.27
_cell_angle_beta   109.27
_cell_angle_gamma   33.55
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaMgPb2
_chemical_formula_sum   'Ca1 Mg1 Pb2'
_cell_volume   115.66
_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  0.03  0.0  0.97  1.0
  Mg  Mg1  1  0.72  0.0  0.94  1.0
  Pb  Pb2  1  0.99  0.0  0.36  1.0
  Pb  Pb3  1  0.79  0.0  0.52  1.0

data_CaMgPb2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.67
_cell_length_b   5.53
_cell_length_c   6.35
_cell_angle_alpha   109.27
_cell_angle_beta   106.78
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaMgPb2
_chemical_formula_sum   'Ca1 Mg1 Pb2'
_cell_volume   115.66
_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  0.97  0.03  1.0
  Mg  Mg1  1  0.0  0.94  0.72  1.0
  Pb  Pb2  1  0.0  0.36  0.99  1.0
  Pb  Pb3  1  0.0  0.52  0.79  1.0

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