data_NbNiTe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.43
_cell_length_b   3.43
_cell_length_c   6.5
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.9
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbNiTe2
_chemical_formula_sum   'Nb1 Ni1 Te2'
_cell_volume   76.44
_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
  Nb  Nb0  1  0.0  0.0  0.25  1.0
  Ni  Ni1  1  0.0  0.0  0.0  1.0
  Te  Te2  1  0.41  0.0  0.61  1.0
  Te  Te3  1  0.41  0.0  0.88  1.0

data_NbNiTe2
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.43
_cell_length_b   3.43
_cell_length_c   6.5
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   NbNiTe2
_chemical_formula_sum   'Nb1 Ni1 Te2'
_cell_volume   76.45
_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
  Nb  Nb0  1  0.0  0.0  0.25  1.0
  Ni  Ni1  1  0.0  0.0  0.0  1.0
  Te  Te2  1  0.41  0.0  0.61  1.0
  Te  Te3  1  0.41  0.0  0.88  1.0

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