data_NaNi2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.82
_cell_length_b   3.82
_cell_length_c   6.82
_cell_angle_alpha   106.64
_cell_angle_beta   106.64
_cell_angle_gamma   50.13
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaNi2Cl
_chemical_formula_sum   'Na1 Ni2 Cl1'
_cell_volume   72.41
_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
  Na  Na1  1  0.77  0.0  0.64  1.0
  Ni  Ni2  1  0.62  0.0  0.04  1.0
  Ni  Ni3  1  0.8  0.0  0.12  1.0
  Cl  Cl0  1  0.71  0.0  0.39  1.0

data_NaNi2Cl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.23
_cell_length_b   3.82
_cell_length_c   6.8
_cell_angle_alpha   74.09
_cell_angle_beta   76.24
_cell_angle_gamma   64.93
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaNi2Cl
_chemical_formula_sum   'Na1 Ni2 Cl1'
_cell_volume   72.41
_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
  Na  Na0  1  0.0  0.14  0.64  1.0
  Ni  Ni1  1  0.0  0.58  0.04  1.0
  Ni  Ni2  1  0.0  0.68  0.12  1.0
  Cl  Cl3  1  0.0  0.31  0.39  1.0

Na Ni Ni Cl
Na Ni Ni Cl 0 3 o o o 1 2 o o o 