data_SiNi2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.79
_cell_length_b   2.85
_cell_length_c   6.87
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SiNi2Se
_chemical_formula_sum   'Si1 Ni2 Se1'
_cell_volume   54.66
_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
  Si  Si3  1  0.0  0.0  0.0  1.0
  Ni  Ni0  1  0.4  0.42  0.3  1.0
  Ni  Ni1  1  0.4  0.42  0.58  1.0
  Se  Se2  1  0.4  0.0  0.44  1.0

data_SiNi2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.79
_cell_length_b   2.85
_cell_length_c   6.87
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SiNi2Se
_chemical_formula_sum   'Si1 Ni2 Se1'
_cell_volume   54.66
_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
  Si  Si0  1  0.0  0.0  0.0  1.0
  Ni  Ni1  1  0.4  0.42  0.3  1.0
  Ni  Ni2  1  0.4  0.42  0.58  1.0
  Se  Se3  1  0.4  0.0  0.44  1.0

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