data_NbNiCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.87
_cell_length_b   4.87
_cell_length_c   4.87
_cell_angle_alpha   131.35
_cell_angle_beta   131.35
_cell_angle_gamma   71.26
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbNiCl2
_chemical_formula_sum   'Nb1 Ni1 Cl2'
_cell_volume   63.53
_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
  Nb  Nb2  1  0.0  0.0  0.98  1.0
  Ni  Ni3  1  0.0  0.0  0.95  1.0
  Cl  Cl0  1  0.0  0.0  0.98  1.0
  Cl  Cl1  1  0.0  0.0  0.0  1.0

data_NbNiCl2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.67
_cell_length_b   5.67
_cell_length_c   4.87
_cell_angle_alpha   90.0
_cell_angle_beta   125.63
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   NbNiCl2
_chemical_formula_sum   'Nb2 Ni2 Cl4'
_cell_volume   127.05
_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
  Nb  Nb0  2  0.02  0.0  0.03  1.0
  Ni  Ni1  2  0.04  0.0  0.05  1.0
  Cl  Cl2  2  0.02  0.0  0.03  1.0
  Cl  Cl3  2  0.5  0.5  0.0  1.0

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