data_NbCuW2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.64
_cell_length_b   4.2
_cell_length_c   5.74
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbCuW2
_chemical_formula_sum   'Nb1 Cu1 W2'
_cell_volume   63.57
_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  Nb1  1  0.32  0.1  0.25  1.0
  Cu  Cu0  1  0.0  0.0  0.85  1.0
  W  W2  1  0.0  0.0  0.05  1.0
  W  W3  1  0.32  0.1  0.45  1.0

data_NbCuW2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.64
_cell_length_b   4.2
_cell_length_c   5.74
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbCuW2
_chemical_formula_sum   'Nb1 Cu1 W2'
_cell_volume   63.57
_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  0.32  0.1  0.25  1.0
  Cu  Cu1  1  0.0  0.0  0.85  1.0
  W  W2  1  0.0  0.0  0.05  1.0
  W  W3  1  0.32  0.1  0.45  1.0

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