data_NiAs2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.62
_cell_length_b   8.62
_cell_length_c   8.62
_cell_angle_alpha   22.25
_cell_angle_beta   22.25
_cell_angle_gamma   22.25
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiAs2Cl
_chemical_formula_sum   'Ni1 As2 Cl1'
_cell_volume   80.55
_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  Ni3  1  0.0  0.0  0.52  1.0
  As  As0  1  0.0  0.0  0.74  1.0
  As  As1  1  0.0  0.0  0.26  1.0
  Cl  Cl2  1  0.0  0.0  0.51  1.0

data_NiAs2Cl
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.76
_cell_length_b   3.33
_cell_length_c   8.62
_cell_angle_alpha   90.0
_cell_angle_beta   102.87
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   NiAs2Cl
_chemical_formula_sum   'Ni2 As4 Cl2'
_cell_volume   161.1
_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  0.48  1.0
  As  As1  2  0.0  0.0  0.26  1.0
  As  As2  2  0.0  0.0  0.74  1.0
  Cl  Cl3  2  0.0  0.0  0.49  1.0

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