data_NbNi2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.77
_cell_length_b   4.77
_cell_length_c   4.77
_cell_angle_alpha   137.53
_cell_angle_beta   128.23
_cell_angle_gamma   69.11
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbNi2Se
_chemical_formula_sum   'Nb1 Ni2 Se1'
_cell_volume   56.63
_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  0.73  0.0  0.1  1.0
  Ni  Ni1  1  0.0  0.0  0.69  1.0
  Ni  Ni2  1  0.0  0.08  0.82  1.0
  Se  Se3  1  0.0  0.0  0.12  1.0

data_NbNi2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.46
_cell_length_b   4.17
_cell_length_c   4.77
_cell_angle_alpha   115.88
_cell_angle_beta   111.23
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbNi2Se
_chemical_formula_sum   'Nb1 Ni2 Se1'
_cell_volume   56.63
_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  0.63  0.9  0.63  1.0
  Ni  Ni1  1  0.18  0.26  0.26  1.0
  Ni  Ni2  1  0.31  0.31  0.31  1.0
  Se  Se3  1  0.88  0.88  0.88  1.0

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