data_NiPbSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.27
_cell_length_b   6.27
_cell_length_c   4.76
_cell_angle_alpha   108.1
_cell_angle_beta   108.1
_cell_angle_gamma   33.24
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiPbSe2
_chemical_formula_sum   'Ni1 Pb1 Se2'
_cell_volume   97.16
_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
  Ni  Ni0  1  0.84  0.0  0.14  1.0
  Pb  Pb1  1  0.32  0.0  0.49  1.0
  Se  Se2  1  0.19  0.0  0.53  1.0
  Se  Se3  1  0.37  0.0  0.6  1.0

data_NiPbSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.59
_cell_length_b   4.76
_cell_length_c   6.27
_cell_angle_alpha   108.1
_cell_angle_beta   106.62
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiPbSe2
_chemical_formula_sum   'Ni1 Pb1 Se2'
_cell_volume   97.16
_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
  Ni  Ni0  1  0.0  0.14  0.84  1.0
  Pb  Pb1  1  0.0  0.49  0.32  1.0
  Se  Se2  1  0.0  0.53  0.19  1.0
  Se  Se3  1  0.0  0.6  0.37  1.0

Ni Pb Se Se
Ni Pb Se Se 0 2 + o o 1 3 o o o 1 2 o o o 