data_Bi2PbSe4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.22
_cell_length_b   4.22
_cell_length_c   30.64
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Bi2PbSe4
_chemical_formula_sum   'Bi2 Pb1 Se4'
_cell_volume   472.77
_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
  Bi  Bi0  1  0.0  0.0  0.38  1.0
  Bi  Bi1  1  0.67  0.33  0.62  1.0
  Pb  Pb2  1  0.33  0.67  0.5  1.0
  Se  Se3  1  0.33  0.67  0.33  1.0
  Se  Se4  1  0.67  0.33  0.44  1.0
  Se  Se5  1  0.0  0.0  0.56  1.0
  Se  Se6  1  0.33  0.67  0.67  1.0

Bi Bi Pb Se Se Se Se 0 3 - - o 0 3 o - o 0 3 o o o 0 4 - - o 0 4 - o o 0 4 o o o 1 5 o o o 1 5 + o o 1 5 + + o 1 6 o - o 1 6 o o o 1 6 + o o 2 4 - o o 2 4 o o o 2 4 o + o 2 5 o o o 2 5 o + o 2 5 + + o 
data_Bi2PbSe4
_symmetry_space_group_name_H-M   P-3m1
_cell_length_a   4.22
_cell_length_b   4.22
_cell_length_c   30.64
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   164
_chemical_formula_structural   Bi2PbSe4
_chemical_formula_sum   'Bi2 Pb1 Se4'
_cell_volume   472.77
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, -z'
  3  '-y, x-y, z'
  4  'y, -x+y, -z'
  5  '-x+y, -x, z'
  6  'x-y, x, -z'
  7  'y, x, -z'
  8  '-y, -x, z'
  9  'x-y, -y, -z'
  10  '-x+y, y, z'
  11  '-x, -x+y, -z'
  12  'x, 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
  Bi  Bi0  2  0.33  0.67  0.62  1.0
  Pb  Pb1  1  0.0  0.0  0.5  1.0
  Se  Se2  2  0.0  0.0  0.33  1.0
  Se  Se3  2  0.33  0.67  0.44  1.0
