data_CaPb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.55
_cell_length_b   9.55
_cell_length_c   6.0
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   157.67
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaPb2
_chemical_formula_sum   'Ca2 Pb4'
_cell_volume   208.07
_cell_formula_units_Z   2
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  0.85  0.79  0.5  1.0
  Ca  Ca1  1  0.85  0.21  0.5  1.0
  Pb  Pb2  1  0.85  0.29  0.5  1.0
  Pb  Pb3  1  0.85  0.04  0.5  1.0
  Pb  Pb4  1  0.85  0.96  0.5  1.0
  Pb  Pb5  1  0.85  0.71  0.5  1.0

data_CaPb2
_symmetry_space_group_name_H-M   P2/m
_cell_length_a   3.7
_cell_length_b   6.0
_cell_length_c   9.55
_cell_angle_alpha   90.0
_cell_angle_beta   101.17
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   10
_chemical_formula_structural   CaPb2
_chemical_formula_sum   'Ca2 Pb4'
_cell_volume   208.07
_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, y, -z'
  4  '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  2  0.21  0.5  0.71  1.0
  Pb  Pb1  2  0.04  0.5  0.54  1.0
  Pb  Pb2  2  0.29  0.5  0.79  1.0

Ca Ca Pb Pb Pb Pb
Ca Ca Pb Pb Pb Pb 0 5 o o o 1 2 o o o 3 4 o - o 