data_Sn2TePb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.32
_cell_length_b   3.32
_cell_length_c   11.25
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   108.95
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sn2TePb
_chemical_formula_sum   'Sn2 Te1 Pb1'
_cell_volume   117.12
_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
  Sn  Sn1  1  0.0  0.0  0.17  1.0
  Sn  Sn2  1  0.93  0.0  0.5  1.0
  Te  Te3  1  0.0  0.0  0.69  1.0
  Pb  Pb0  1  0.93  0.0  0.78  1.0

data_Sn2TePb
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.32
_cell_length_b   3.32
_cell_length_c   11.25
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   108.95
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sn2TePb
_chemical_formula_sum   'Sn2 Te1 Pb1'
_cell_volume   117.12
_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
  Sn  Sn0  1  0.0  0.0  0.17  1.0
  Sn  Sn1  1  0.93  0.0  0.5  1.0
  Te  Te2  1  0.0  0.0  0.69  1.0
  Pb  Pb3  1  0.93  0.0  0.78  1.0

Sn Sn Te Pb
Sn Sn Te Pb 0 0 + + o 0 0 o + o 0 0 + o o 0 1 - o o 1 2 + o o 2 3 - o o 