data_NbNiSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.3
_cell_length_b   3.28
_cell_length_c   6.26
_cell_angle_alpha   90.0
_cell_angle_beta   103.03
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbNiSe2
_chemical_formula_sum   'Nb1 Ni1 Se2'
_cell_volume   66.08
_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  0.29  0.0  0.05  1.0
  Ni  Ni1  1  0.0  0.0  0.0  1.0
  Se  Se2  1  0.86  0.64  0.55  1.0
  Se  Se3  1  0.03  0.64  0.55  1.0

data_NbNiSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.28
_cell_length_b   3.3
_cell_length_c   6.26
_cell_angle_alpha   103.03
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbNiSe2
_chemical_formula_sum   'Nb1 Ni1 Se2'
_cell_volume   66.08
_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  0.71  0.95  1.0
  Ni  Ni1  1  0.0  0.0  0.0  1.0
  Se  Se2  1  0.36  0.14  0.45  1.0
  Se  Se3  1  0.36  0.97  0.45  1.0

Nb Ni Se Se
Nb Ni Se Se 0 1 o o o 2 3 + o o 