data_NiTe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.22
_cell_length_b   5.22
_cell_length_c   3.55
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   91.55
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiTe3
_chemical_formula_sum   'Ni1 Te3'
_cell_volume   96.6
_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
  Ni  Ni0  1  0.0  0.0  0.0  1.0
  Te  Te1  1  0.82  0.13  0.77  1.0
  Te  Te2  1  0.82  0.87  0.77  1.0
  Te  Te3  1  0.64  0.0  0.0  1.0

data_NiTe3
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.55
_cell_length_b   5.22
_cell_length_c   5.22
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   NiTe3
_chemical_formula_sum   'Ni1 Te3'
_cell_volume   96.64
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.0  0.0  1.0
  Te  Te1  2  0.77  0.13  0.82  1.0
  Te  Te2  1  -0.0  0.0  0.64  1.0

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