data_NbNiAs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.81
_cell_length_b   5.81
_cell_length_c   5.81
_cell_angle_alpha   145.57
_cell_angle_beta   144.44
_cell_angle_gamma   50.33
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbNiAs2
_chemical_formula_sum   'Nb1 Ni1 As2'
_cell_volume   64.04
_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  Nb2  1  0.0  0.77  0.45  1.0
  Ni  Ni3  1  0.0  0.0  0.15  1.0
  As  As0  1  0.0  0.77  0.79  1.0
  As  As1  1  0.0  0.0  0.37  1.0

data_NbNiAs2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.44
_cell_length_b   3.55
_cell_length_c   5.81
_cell_angle_alpha   107.78
_cell_angle_beta   107.21
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbNiAs2
_chemical_formula_sum   'Nb1 Ni1 As2'
_cell_volume   64.04
_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  0.23  0.68  0.68  1.0
  Ni  Ni1  1  0.0  0.15  0.15  1.0
  As  As2  1  0.0  0.37  0.37  1.0
  As  As3  1  0.23  0.02  0.02  1.0

Nb Ni As As
Nb Ni As As 0 3 o + o 0 2 o o o 1 2 o - - 1 3 o o o 