data_SiNiTe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.71
_cell_length_b   6.71
_cell_length_c   6.71
_cell_angle_alpha   33.38
_cell_angle_beta   33.38
_cell_angle_gamma   33.38
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SiNiTe2
_chemical_formula_sum   'Si1 Ni1 Te2'
_cell_volume   81.28
_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  0.0  0.0  0.0  1.0
  Ni  Ni0  1  0.0  0.0  0.49  1.0
  Te  Te2  1  0.0  0.0  0.61  1.0
  Te  Te3  1  0.0  0.0  0.37  1.0

data_SiNiTe2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.67
_cell_length_b   3.85
_cell_length_c   6.71
_cell_angle_alpha   90.0
_cell_angle_beta   109.37
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   SiNiTe2
_chemical_formula_sum   'Si2 Ni2 Te4'
_cell_volume   162.56
_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  0.0  0.0  0.51  1.0
  Te  Te2  2  0.0  0.0  0.39  1.0
  Te  Te3  2  0.0  0.0  0.63  1.0

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