data_Nb2NiAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.44
_cell_length_b   4.44
_cell_length_c   3.14
_cell_angle_alpha   90.0
_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   61.86
_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  0.22  0.0  0.57  1.0
  Nb  Nb2  1  0.0  0.22  0.57  1.0
  Ni  Ni3  1  0.0  0.0  0.0  1.0
  As  As0  1  0.22  0.22  0.0  1.0

data_Nb2NiAs
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.28
_cell_length_b   6.28
_cell_length_c   3.14
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Nb2NiAs
_chemical_formula_sum   'Nb4 Ni2 As2'
_cell_volume   123.72
_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  4  0.11  0.11  0.57  1.0
  Ni  Ni1  2  0.0  0.0  0.0  1.0
  As  As2  2  0.22  0.0  0.0  1.0

Nb Nb Ni As