data_Ni3As2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.02
_cell_length_b   5.85
_cell_length_c   7.79
_cell_angle_alpha   49.95
_cell_angle_beta   48.02
_cell_angle_gamma   82.03
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ni3As2
_chemical_formula_sum   'Ni6 As4'
_cell_volume   134.14
_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  Ni4  1  0.84  0.3  0.77  1.0
  Ni  Ni5  1  0.99  0.91  0.77  1.0
  Ni  Ni6  1  0.55  0.71  0.88  1.0
  Ni  Ni7  1  0.7  0.1  0.88  1.0
  Ni  Ni8  1  0.42  0.6  0.06  1.0
  Ni  Ni9  1  0.71  0.8  0.74  1.0
  As  As0  1  0.31  0.06  0.83  1.0
  As  As1  1  0.52  0.15  0.83  1.0
  As  As2  1  0.6  0.95  0.73  1.0
  As  As3  1  0.23  0.26  0.73  1.0

data_Ni3As2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.42
_cell_length_b   5.85
_cell_length_c   6.02
_cell_angle_alpha   82.03
_cell_angle_beta   68.48
_cell_angle_gamma   67.8
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ni3As2
_chemical_formula_sum   'Ni6 As4'
_cell_volume   134.14
_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  Ni0  1  0.08  0.34  0.53  1.0
  Ni  Ni1  1  0.14  0.41  0.58  1.0
  Ni  Ni2  1  0.25  0.46  0.55  1.0
  Ni  Ni3  1  0.67  0.32  0.24  1.0
  Ni  Ni4  1  0.68  0.02  0.42  1.0
  Ni  Ni5  1  0.91  0.93  0.39  1.0
  As  As6  1  0.2  0.11  0.86  1.0
  As  As7  1  0.21  0.02  0.04  1.0
  As  As8  1  0.28  0.33  0.67  1.0
  As  As9  1  0.5  0.02  0.65  1.0

Ni Ni Ni Ni Ni Ni As As As As