data_Ni2AsCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.71
_cell_length_b   6.71
_cell_length_c   6.71
_cell_angle_alpha   28.09
_cell_angle_beta   28.09
_cell_angle_gamma   28.09
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ni2AsCl
_chemical_formula_sum   'Ni2 As1 Cl1'
_cell_volume   59.19
_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
  Ni  Ni2  1  0.0  0.0  0.69  1.0
  Ni  Ni3  1  0.0  0.0  0.63  1.0
  As  As0  1  0.0  0.0  0.66  1.0
  Cl  Cl1  1  0.0  0.0  0.0  1.0

data_Ni2AsCl
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.64
_cell_length_b   3.26
_cell_length_c   6.71
_cell_angle_alpha   90.0
_cell_angle_beta   106.27
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ni2AsCl
_chemical_formula_sum   'Ni4 As2 Cl2'
_cell_volume   118.37
_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
  Ni  Ni0  2  -0.0  0.0  0.31  1.0
  Ni  Ni1  2  -0.0  0.0  0.37  1.0
  As  As2  2  -0.0  0.0  0.34  1.0
  Cl  Cl3  2  -0.0  0.0  0.0  1.0

Ni Ni As Cl
Ni Ni As Cl 0 2 o o o 0 3 o o + 1 2 o o o 1 3 o o + 2 3 o o + 