data_CaRe2Pb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.8
_cell_length_b   9.8
_cell_length_c   9.8
_cell_angle_alpha   18.71
_cell_angle_beta   18.71
_cell_angle_gamma   18.71
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaRe2Pb
_chemical_formula_sum   'Ca1 Re2 Pb1'
_cell_volume   84.69
_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  0.71  1.0
  Re  Re2  1  0.0  0.0  0.58  1.0
  Re  Re3  1  0.0  0.0  0.53  1.0
  Pb  Pb1  1  0.0  0.0  0.39  1.0

data_CaRe2Pb
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.52
_cell_length_b   3.19
_cell_length_c   9.8
_cell_angle_alpha   90.0
_cell_angle_beta   100.82
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaRe2Pb
_chemical_formula_sum   'Ca2 Re4 Pb2'
_cell_volume   169.39
_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  0.29  1.0
  Re  Re1  2  0.0  0.0  0.42  1.0
  Re  Re2  2  0.0  0.0  0.47  1.0
  Pb  Pb3  2  0.0  0.0  0.61  1.0

Ca Re Re Pb
Ca Re Re Pb 0 1 o o o 1 2 o o o 2 3 o o o 