data_NiTe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.88
_cell_length_b   6.88
_cell_length_c   7.36
_cell_angle_alpha   109.45
_cell_angle_beta   109.45
_cell_angle_gamma   31.5
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiTe2
_chemical_formula_sum   'Ni2 Te4'
_cell_volume   170.96
_cell_formula_units_Z   2
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
  Ni  Ni0  1  0.16  0.0  0.61  1.0
  Ni  Ni1  1  0.19  0.0  0.28  1.0
  Te  Te2  1  0.9  0.0  0.94  1.0
  Te  Te3  1  0.06  0.0  0.91  1.0
  Te  Te4  1  0.3  0.0  0.84  1.0
  Te  Te5  1  0.42  0.0  0.08  1.0

data_NiTe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.74
_cell_length_b   6.88
_cell_length_c   7.36
_cell_angle_alpha   109.45
_cell_angle_beta   90.0
_cell_angle_gamma   105.75
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiTe2
_chemical_formula_sum   'Ni2 Te4'
_cell_volume   170.96
_cell_formula_units_Z   2
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
  Ni  Ni0  1  0.0  0.81  0.72  1.0
  Ni  Ni1  1  0.0  0.84  0.39  1.0
  Te  Te2  1  0.0  0.1  0.06  1.0
  Te  Te3  1  0.0  0.58  0.92  1.0
  Te  Te4  1  0.0  0.7  0.16  1.0
  Te  Te5  1  0.0  0.94  0.09  1.0

Ni Ni Te Te Te Te
Ni Ni Te Te Te Te 0 4 o o o 0 1 o o o 1 3 o o - 1 2 - o - 1 5 o o o 2 3 + o o 3 4 o o o 4 5 o o + 