data_NbCu2Sb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.97
_cell_length_b   2.97
_cell_length_c   7.86
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbCu2Sb
_chemical_formula_sum   'Nb1 Cu2 Sb1'
_cell_volume   69.41
_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  0.0  0.0  0.0  1.0
  Cu  Cu0  1  0.49  0.49  0.06  1.0
  Cu  Cu1  1  0.49  0.49  0.8  1.0
  Sb  Sb3  1  0.0  0.0  0.93  1.0

data_NbCu2Sb
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.2
_cell_length_b   4.2
_cell_length_c   7.86
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   NbCu2Sb
_chemical_formula_sum   'Nb2 Cu4 Sb2'
_cell_volume   138.82
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.0  1.0
  Cu  Cu1  2  0.49  0.0  0.06  1.0
  Cu  Cu2  2  0.49  0.0  0.8  1.0
  Sb  Sb3  2  0.0  0.0  0.93  1.0

Nb Cu Cu Sb
Nb Cu Cu Sb 0 3 o o - 0 1 o o o 0 1 o - o 0 1 - o o 0 1 - - o 0 2 o o - 0 2 o - - 0 2 - o - 0 2 - - - 1 3 o o - 1 3 o + - 1 3 + o - 1 3 + + - 1 2 o o - 2 3 o o o 2 3 o + o 2 3 + o o 2 3 + + o 