data_NbCu2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.59
_cell_length_b   5.59
_cell_length_c   4.31
_cell_angle_alpha   111.57
_cell_angle_beta   111.57
_cell_angle_gamma   29.69
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbCu2Cl
_chemical_formula_sum   'Nb1 Cu2 Cl1'
_cell_volume   61.61
_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  0.58  0.0  0.99  1.0
  Cu  Cu1  1  0.39  0.0  0.96  1.0
  Cu  Cu2  1  0.77  0.0  0.03  1.0
  Cl  Cl0  1  0.0  0.0  0.0  1.0

data_NbCu2Cl
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.86
_cell_length_b   4.31
_cell_length_c   5.59
_cell_angle_alpha   111.57
_cell_angle_beta   104.85
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbCu2Cl
_chemical_formula_sum   'Nb1 Cu2 Cl1'
_cell_volume   61.61
_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  0.99  0.58  1.0
  Cu  Cu1  1  0.0  0.03  0.77  1.0
  Cu  Cu2  1  0.0  0.96  0.39  1.0
  Cl  Cl3  1  0.0  0.0  0.0  1.0

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