data_NbZnCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.77
_cell_length_b   6.77
_cell_length_c   4.93
_cell_angle_alpha   107.52
_cell_angle_beta   107.52
_cell_angle_gamma   25.62
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbZnCl2
_chemical_formula_sum   'Nb1 Zn1 Cl2'
_cell_volume   92.85
_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  0.84  0.0  0.34  1.0
  Zn  Zn3  1  0.0  0.0  0.0  1.0
  Cl  Cl0  1  0.09  0.0  0.04  1.0
  Cl  Cl1  1  0.58  0.0  0.65  1.0

data_NbZnCl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.0
_cell_length_b   4.93
_cell_length_c   6.77
_cell_angle_alpha   107.52
_cell_angle_beta   102.81
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbZnCl2
_chemical_formula_sum   'Nb1 Zn1 Cl2'
_cell_volume   92.85
_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  Nb0  1  0.0  0.34  0.84  1.0
  Zn  Zn1  1  0.0  0.0  0.0  1.0
  Cl  Cl2  1  0.0  0.04  0.09  1.0
  Cl  Cl3  1  0.0  0.65  0.58  1.0

Nb Zn Cl Cl
Nb Zn Cl Cl 0 3 o o o 0 3 o o - 0 2 + o o 0 1 + o o 1 2 o o o 1 3 - o - 3 3 + - o 