data_HfNiTe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.61
_cell_length_b   3.87
_cell_length_c   7.31
_cell_angle_alpha   90.0
_cell_angle_beta   101.8
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfNiTe2
_chemical_formula_sum   'Hf1 Ni1 Te2'
_cell_volume   99.98
_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
  Hf  Hf0  1  0.9  0.93  0.06  1.0
  Ni  Ni1  1  0.2  0.0  0.93  1.0
  Te  Te2  1  0.96  0.93  0.45  1.0
  Te  Te3  1  0.62  0.0  0.46  1.0

data_HfNiTe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.61
_cell_length_b   3.87
_cell_length_c   7.31
_cell_angle_alpha   90.0
_cell_angle_beta   101.8
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfNiTe2
_chemical_formula_sum   'Hf1 Ni1 Te2'
_cell_volume   99.98
_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
  Hf  Hf0  1  0.9  0.93  0.06  1.0
  Ni  Ni1  1  0.2  0.0  0.93  1.0
  Te  Te2  1  0.62  0.0  0.46  1.0
  Te  Te3  1  0.96  0.93  0.45  1.0

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