data_NiAu2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.25
_cell_length_b   4.45
_cell_length_c   4.71
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiAu2Se
_chemical_formula_sum   'Ni1 Au2 Se1'
_cell_volume   68.17
_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  Ni2  1  0.0  0.0  0.0  1.0
  Au  Au0  1  0.63  0.0  0.35  1.0
  Au  Au1  1  0.0  0.22  0.35  1.0
  Se  Se3  1  0.63  0.22  0.0  1.0

data_NiAu2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.25
_cell_length_b   4.45
_cell_length_c   4.71
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiAu2Se
_chemical_formula_sum   'Ni1 Au2 Se1'
_cell_volume   68.17
_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  0.0  0.0  1.0
  Au  Au1  1  -0.0  0.22  0.35  1.0
  Au  Au2  1  0.63  0.0  0.35  1.0
  Se  Se3  1  0.63  0.22  0.0  1.0

Ni Au Au Se
Ni Au Au Se 0 3 - o o 1 2 + o o 