data_Ni3As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.17
_cell_length_b   5.17
_cell_length_c   4.24
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   121.6
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ni3As
_chemical_formula_sum   'Ni6 As2'
_cell_volume   96.5
_cell_formula_units_Z   2
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
  Ni  Ni2  1  0.52  0.24  0.06  1.0
  Ni  Ni3  1  0.52  0.76  0.18  1.0
  Ni  Ni4  1  0.76  0.59  0.06  1.0
  Ni  Ni5  1  0.28  0.41  0.18  1.0
  Ni  Ni6  1  0.28  0.59  0.06  1.0
  Ni  Ni7  1  0.76  0.41  0.18  1.0
  As  As0  1  0.52  0.91  0.18  1.0
  As  As1  1  0.52  0.09  0.06  1.0

data_Ni3As
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.24
_cell_length_b   5.04
_cell_length_c   5.17
_cell_angle_alpha   119.2
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Ni3As
_chemical_formula_sum   'Ni6 As2'
_cell_volume   96.5
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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
  Ni  Ni0  2  0.06  0.24  0.74  1.0
  Ni  Ni1  2  0.06  0.59  0.33  1.0
  Ni  Ni2  2  0.06  0.59  0.85  1.0
  As  As3  2  0.06  0.09  0.59  1.0

Ni Ni Ni Ni Ni Ni As As