data_Nb2CuCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.07
_cell_length_b   5.07
_cell_length_c   4.67
_cell_angle_alpha   104.55
_cell_angle_beta   104.55
_cell_angle_gamma   32.95
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2CuCl
_chemical_formula_sum   'Nb2 Cu1 Cl1'
_cell_volume   63.15
_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  0.02  0.0  0.24  1.0
  Nb  Nb3  1  0.38  0.0  0.15  1.0
  Cu  Cu1  1  0.07  0.0  0.9  1.0
  Cl  Cl0  1  0.28  0.0  0.48  1.0

data_Nb2CuCl
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.88
_cell_length_b   4.67
_cell_length_c   5.07
_cell_angle_alpha   104.55
_cell_angle_beta   106.47
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2CuCl
_chemical_formula_sum   'Nb2 Cu1 Cl1'
_cell_volume   63.15
_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  0.15  0.38  1.0
  Nb  Nb1  1  0.0  0.24  0.02  1.0
  Cu  Cu2  1  0.0  0.9  0.07  1.0
  Cl  Cl3  1  0.0  0.48  0.28  1.0

Nb Nb Cu Cl