data_Si2NiTe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.18
_cell_length_b   3.18
_cell_length_c   7.1
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Si2NiTe
_chemical_formula_sum   'Si2 Ni1 Te1'
_cell_volume   71.81
_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  Si1  1  0.59  0.59  0.9  1.0
  Si  Si2  1  0.0  0.0  0.07  1.0
  Ni  Ni0  1  0.0  0.0  0.77  1.0
  Te  Te3  1  0.59  0.59  0.01  1.0

data_Si2NiTe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.5
_cell_length_b   4.5
_cell_length_c   7.1
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Si2NiTe
_chemical_formula_sum   'Si4 Ni2 Te2'
_cell_volume   143.62
_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  0.07  1.0
  Si  Si1  2  0.09  0.5  0.9  1.0
  Ni  Ni2  2  0.0  0.0  0.77  1.0
  Te  Te3  2  0.09  0.5  0.01  1.0

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