data_Si2NiTe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.21
_cell_length_b   5.21
_cell_length_c   5.21
_cell_angle_alpha   136.1
_cell_angle_beta   108.74
_cell_angle_gamma   87.6
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Si2NiTe
_chemical_formula_sum   'Si2 Ni1 Te1'
_cell_volume   89.01
_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  0.95  0.0  0.33  1.0
  Si  Si2  1  0.0  0.0  0.46  1.0
  Ni  Ni0  1  0.0  0.0  0.41  1.0
  Te  Te3  1  0.95  0.0  0.08  1.0

data_Si2NiTe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.9
_cell_length_b   5.21
_cell_length_c   5.21
_cell_angle_alpha   71.26
_cell_angle_beta   68.05
_cell_angle_gamma   68.05
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Si2NiTe
_chemical_formula_sum   'Si2 Ni1 Te1'
_cell_volume   89.01
_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  0.38  0.95  0.67  1.0
  Si  Si1  1  0.46  -0.0  0.54  1.0
  Ni  Ni2  1  0.41  -0.0  0.59  1.0
  Te  Te3  1  0.14  0.95  0.92  1.0

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