data_AlNiCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.04
_cell_length_b   5.04
_cell_length_c   3.39
_cell_angle_alpha   109.57
_cell_angle_beta   109.57
_cell_angle_gamma   100.52
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlNiCl2
_chemical_formula_sum   'Al1 Ni1 Cl2'
_cell_volume   72.04
_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
  Al  Al0  1  0.0  0.0  0.0  1.0
  Ni  Ni3  1  0.22  0.0  0.0  1.0
  Cl  Cl1  1  0.72  0.06  0.44  1.0
  Cl  Cl2  1  0.72  0.94  0.44  1.0

data_AlNiCl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.39
_cell_length_b   5.04
_cell_length_c   5.04
_cell_angle_alpha   100.52
_cell_angle_beta   109.57
_cell_angle_gamma   109.57
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlNiCl2
_chemical_formula_sum   'Al1 Ni1 Cl2'
_cell_volume   72.04
_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
  Al  Al0  1  0.0  0.0  0.0  1.0
  Ni  Ni1  1  0.0  0.22  0.0  1.0
  Cl  Cl2  1  0.44  0.72  0.06  1.0
  Cl  Cl3  1  0.44  0.72  0.94  1.0

Al Ni Cl Cl