data_ReSi2Pb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.3
_cell_length_b   4.1
_cell_length_c   5.79
_cell_angle_alpha   90.0
_cell_angle_beta   102.31
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ReSi2Pb
_chemical_formula_sum   'Re1 Si2 Pb1'
_cell_volume   76.57
_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
  Re  Re1  1  0.0  0.0  0.0  1.0
  Si  Si2  1  0.38  0.05  0.03  1.0
  Si  Si3  1  0.69  0.05  0.63  1.0
  Pb  Pb0  1  0.03  0.0  0.83  1.0

data_ReSi2Pb
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.3
_cell_length_b   4.1
_cell_length_c   5.79
_cell_angle_alpha   90.0
_cell_angle_beta   102.31
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ReSi2Pb
_chemical_formula_sum   'Re1 Si2 Pb1'
_cell_volume   76.57
_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
  Re  Re0  1  0.0  0.0  0.0  1.0
  Si  Si1  1  0.38  0.05  0.03  1.0
  Si  Si2  1  0.69  0.05  0.63  1.0
  Pb  Pb3  1  0.03  0.0  0.83  1.0

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