data_Zr2NbCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.08
_cell_length_b   3.08
_cell_length_c   9.15
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   109.84
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2NbCl
_chemical_formula_sum   'Zr2 Nb1 Cl1'
_cell_volume   81.79
_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
  Zr  Zr2  1  0.0  0.0  0.08  1.0
  Zr  Zr3  1  0.77  0.0  0.72  1.0
  Nb  Nb1  1  0.77  0.0  0.32  1.0
  Cl  Cl0  1  0.0  0.0  0.6  1.0

data_Zr2NbCl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.08
_cell_length_b   3.08
_cell_length_c   9.15
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   109.84
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2NbCl
_chemical_formula_sum   'Zr2 Nb1 Cl1'
_cell_volume   81.79
_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
  Zr  Zr0  1  0.0  0.0  0.08  1.0
  Zr  Zr1  1  0.77  0.0  0.72  1.0
  Nb  Nb2  1  0.77  0.0  0.32  1.0
  Cl  Cl3  1  0.0  0.0  0.6  1.0

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