data_Ca2SiPb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.76
_cell_length_b   4.87
_cell_length_c   6.41
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2SiPb
_chemical_formula_sum   'Ca2 Si1 Pb1'
_cell_volume   117.34
_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  0.88  0.44  0.04  1.0
  Ca  Ca1  1  0.0  0.0  0.88  1.0
  Si  Si3  1  0.0  0.0  0.1  1.0
  Pb  Pb2  1  0.88  0.44  0.99  1.0

data_Ca2SiPb
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.76
_cell_length_b   4.87
_cell_length_c   6.41
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2SiPb
_chemical_formula_sum   'Ca2 Si1 Pb1'
_cell_volume   117.34
_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  0.88  1.0
  Ca  Ca1  1  0.88  0.44  0.04  1.0
  Si  Si2  1  0.0  0.0  0.1  1.0
  Pb  Pb3  1  0.88  0.44  0.99  1.0

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