data_NbNiSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.14
_cell_length_b   5.09
_cell_length_c   3.13
_cell_angle_alpha   73.1
_cell_angle_beta   71.26
_cell_angle_gamma   35.64
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbNiSe
_chemical_formula_sum   'Nb1 Ni1 Se1'
_cell_volume   45.07
_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  0.15  0.27  0.22  1.0
  Ni  Ni1  1  0.15  0.27  0.19  1.0
  Se  Se2  1  0.15  0.27  0.03  1.0

data_NbNiSe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.3
_cell_length_b   9.22
_cell_length_c   3.13
_cell_angle_alpha   90.0
_cell_angle_beta   133.42
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   NbNiSe
_chemical_formula_sum   'Nb2 Ni2 Se2'
_cell_volume   90.14
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.27  0.0  0.63  1.0
  Ni  Ni1  2  0.27  0.0  0.66  1.0
  Se  Se2  2  0.27  0.0  0.82  1.0

Nb Ni Se
Nb Ni Se 0 1 o o o 0 2 o o o 1 2 o o o 