data_CaAsPb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.09
_cell_length_b   4.09
_cell_length_c   6.68
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaAsPb2
_chemical_formula_sum   'Ca1 As1 Pb2'
_cell_volume   112.02
_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  Ca1  1  0.0  0.0  0.0  1.0
  As  As0  1  0.0  0.0  0.34  1.0
  Pb  Pb2  1  0.05  0.05  0.83  1.0
  Pb  Pb3  1  0.05  0.05  0.85  1.0

data_CaAsPb2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.79
_cell_length_b   5.79
_cell_length_c   6.68
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaAsPb2
_chemical_formula_sum   'Ca2 As2 Pb4'
_cell_volume   224.04
_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  0.0  1.0
  As  As1  2  0.0  0.0  0.34  1.0
  Pb  Pb2  2  0.05  0.0  0.83  1.0
  Pb  Pb3  2  0.05  0.0  0.85  1.0

Ca As Pb Pb
Ca As Pb Pb 0 3 o o - 0 2 o o - 0 1 o o o 2 3 o o o 