data_Nb2NiAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.67
_cell_length_b   5.22
_cell_length_c   5.22
_cell_angle_alpha   38.36
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2NiAs
_chemical_formula_sum   'Nb2 Ni1 As1'
_cell_volume   61.95
_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  Nb1  1  0.0  0.0  0.01  1.0
  Nb  Nb2  1  0.83  0.0  0.87  1.0
  Ni  Ni3  1  0.0  0.0  0.76  1.0
  As  As0  1  0.83  0.0  0.16  1.0

data_Nb2NiAs
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.43
_cell_length_b   3.67
_cell_length_c   5.22
_cell_angle_alpha   90.0
_cell_angle_beta   109.18
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2NiAs
_chemical_formula_sum   'Nb2 Ni1 As1'
_cell_volume   61.95
_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  0.13  0.83  0.13  1.0
  Nb  Nb1  1  0.99  0.0  0.99  1.0
  Ni  Ni2  1  0.24  0.0  0.24  1.0
  As  As3  1  0.84  0.83  0.84  1.0

Nb Nb Ni As