data_NiPb2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.88
_cell_length_b   5.88
_cell_length_c   5.81
_cell_angle_alpha   115.24
_cell_angle_beta   115.24
_cell_angle_gamma   33.16
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiPb2Se
_chemical_formula_sum   'Ni1 Pb2 Se1'
_cell_volume   98.2
_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  0.81  0.0  0.6  1.0
  Pb  Pb1  1  0.26  0.0  0.91  1.0
  Pb  Pb2  1  0.68  0.0  0.44  1.0
  Se  Se3  1  0.95  0.0  0.05  1.0

data_NiPb2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.35
_cell_length_b   5.81
_cell_length_c   5.88
_cell_angle_alpha   115.24
_cell_angle_beta   106.58
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiPb2Se
_chemical_formula_sum   'Ni1 Pb2 Se1'
_cell_volume   98.2
_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  0.6  0.81  1.0
  Pb  Pb1  1  0.0  0.44  0.68  1.0
  Pb  Pb2  1  0.0  0.91  0.26  1.0
  Se  Se3  1  0.0  0.05  0.95  1.0

Ni Pb Pb Se