data_SiNi2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.79
_cell_length_b   2.79
_cell_length_c   6.8
_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   53.06
_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  0.4  0.36  1.0
  Ni  Ni1  1  0.4  0.4  0.44  1.0
  Se  Se2  1  0.0  0.0  0.4  1.0

data_SiNi2Se
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.95
_cell_length_b   3.95
_cell_length_c   6.8
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   SiNi2Se
_chemical_formula_sum   'Si2 Ni4 Se2'
_cell_volume   106.13
_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
  Si  Si0  2  0.0  0.0  0.0  1.0
  Ni  Ni1  2  0.4  0.0  0.36  1.0
  Ni  Ni2  2  0.4  0.0  0.44  1.0
  Se  Se3  2  0.0  0.0  0.4  1.0

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