data_Ca2SnPb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.81
_cell_length_b   5.81
_cell_length_c   3.59
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   104.29
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2SnPb
_chemical_formula_sum   'Ca2 Sn1 Pb1'
_cell_volume   117.61
_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  0.78  0.3  0.8  1.0
  Ca  Ca1  1  0.78  0.7  0.8  1.0
  Sn  Sn3  1  0.0  0.0  0.0  1.0
  Pb  Pb2  1  0.57  0.0  0.0  1.0

data_Ca2SnPb
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.59
_cell_length_b   5.81
_cell_length_c   5.81
_cell_angle_alpha   104.29
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2SnPb
_chemical_formula_sum   'Ca2 Sn1 Pb1'
_cell_volume   117.61
_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  0.8  0.78  0.3  1.0
  Ca  Ca1  1  0.8  0.78  0.7  1.0
  Sn  Sn2  1  0.0  0.0  0.0  1.0
  Pb  Pb3  1  0.0  0.57  0.0  1.0

Ca Ca Sn Pb
Ca Ca Sn Pb 0 3 o o + 0 1 o o o 0 2 + o + 1 3 o + + 1 2 + + + 