data_NbCuW2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.02
_cell_length_b   5.02
_cell_length_c   5.02
_cell_angle_alpha   134.65
_cell_angle_beta   134.65
_cell_angle_gamma   66.08
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbCuW2
_chemical_formula_sum   'Nb1 Cu1 W2'
_cell_volume   63.23
_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  0.0  0.0  0.21  1.0
  Cu  Cu0  1  0.0  0.0  0.0  1.0
  W  W2  1  0.0  0.94  0.11  1.0
  W  W3  1  0.94  0.0  0.11  1.0

data_NbCuW2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.48
_cell_length_b   5.48
_cell_length_c   5.02
_cell_angle_alpha   90.0
_cell_angle_beta   123.04
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   NbCuW2
_chemical_formula_sum   'Nb2 Cu2 W4'
_cell_volume   126.46
_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  0.29  0.5  0.79  1.0
  Cu  Cu1  2  0.0  0.0  0.0  1.0
  W  W2  4  0.36  0.47  0.83  1.0

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