data_Sb2AsPb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.6
_cell_length_b   3.6
_cell_length_c   8.47
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sb2AsPb
_chemical_formula_sum   'Sb2 As1 Pb1'
_cell_volume   109.78
_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
  Sb  Sb2  1  0.0  0.0  0.03  1.0
  Sb  Sb3  1  0.8  0.8  0.54  1.0
  As  As0  1  0.0  0.0  0.89  1.0
  Pb  Pb1  1  0.8  0.8  0.23  1.0

data_Sb2AsPb
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.09
_cell_length_b   5.09
_cell_length_c   8.47
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Sb2AsPb
_chemical_formula_sum   'Sb4 As2 Pb2'
_cell_volume   219.55
_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
  Sb  Sb0  2  0.0  0.0  0.03  1.0
  Sb  Sb1  2  0.3  0.5  0.54  1.0
  As  As2  2  0.0  0.0  0.89  1.0
  Pb  Pb3  2  0.3  0.5  0.23  1.0

Sb Sb As Pb
Sb Sb As Pb 0 2 o o - 0 3 - - o 1 3 o o o 1 2 + + o 