data_CuSi2Pb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.13
_cell_length_b   5.13
_cell_length_c   3.28
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   115.84
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuSi2Pb
_chemical_formula_sum   'Cu1 Si2 Pb1'
_cell_volume   77.57
_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
  Cu  Cu0  1  0.0  0.0  0.0  1.0
  Si  Si2  1  0.36  0.83  0.64  1.0
  Si  Si3  1  0.36  0.17  0.64  1.0
  Pb  Pb1  1  0.72  0.0  0.0  1.0

data_CuSi2Pb
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.28
_cell_length_b   5.13
_cell_length_c   5.13
_cell_angle_alpha   115.84
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuSi2Pb
_chemical_formula_sum   'Cu1 Si2 Pb1'
_cell_volume   77.57
_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
  Cu  Cu0  1  0.0  0.0  0.0  1.0
  Si  Si1  1  0.64  0.36  0.17  1.0
  Si  Si2  1  0.64  0.36  0.83  1.0
  Pb  Pb3  1  0.0  0.72  0.0  1.0

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