data_NbCuCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.26
_cell_length_b   3.28
_cell_length_c   7.14
_cell_angle_alpha   90.0
_cell_angle_beta   101.65
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbCuCl2
_chemical_formula_sum   'Nb1 Cu1 Cl2'
_cell_volume   74.97
_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  Nb3  1  0.09  0.64  0.9  1.0
  Cu  Cu2  1  0.71  0.0  0.51  1.0
  Cl  Cl0  1  0.16  0.0  0.71  1.0
  Cl  Cl1  1  0.33  0.64  0.37  1.0

data_NbCuCl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.26
_cell_length_b   3.28
_cell_length_c   7.14
_cell_angle_alpha   90.0
_cell_angle_beta   101.65
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbCuCl2
_chemical_formula_sum   'Nb1 Cu1 Cl2'
_cell_volume   74.97
_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  0.09  0.64  0.9  1.0
  Cu  Cu1  1  0.71  0.0  0.51  1.0
  Cl  Cl2  1  0.16  0.0  0.71  1.0
  Cl  Cl3  1  0.33  0.64  0.37  1.0

Nb Cu Cl Cl