data_TaPbSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.52
_cell_length_b   9.52
_cell_length_c   9.52
_cell_angle_alpha   20.89
_cell_angle_beta   20.89
_cell_angle_gamma   20.89
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaPbSe2
_chemical_formula_sum   'Ta1 Pb1 Se2'
_cell_volume   95.97
_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
  Ta  Ta3  1  0.0  0.0  0.0  1.0
  Pb  Pb0  1  0.0  0.0  0.96  1.0
  Se  Se1  1  0.0  0.0  0.6  1.0
  Se  Se2  1  0.0  0.0  0.32  1.0

data_TaPbSe2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.98
_cell_length_b   3.45
_cell_length_c   9.52
_cell_angle_alpha   90.0
_cell_angle_beta   102.08
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TaPbSe2
_chemical_formula_sum   'Ta2 Pb2 Se4'
_cell_volume   191.95
_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
  Ta  Ta0  2  0.0  0.0  0.0  1.0
  Pb  Pb1  2  0.0  0.0  0.04  1.0
  Se  Se2  2  0.0  0.0  0.4  1.0
  Se  Se3  2  0.0  0.0  0.68  1.0

Ta Pb Se Se
Ta Pb Se Se 0 1 o o - 0 2 o o - 0 3 o o o 1 2 o o o 1 3 o o + 2 2 o + - 2 2 + - o 2 2 + o - 2 3 o o o 3 3 o + - 3 3 + - o 3 3 + o - 