data_CuNiW2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.65
_cell_length_b   3.93
_cell_length_c   5.31
_cell_angle_alpha   90.0
_cell_angle_beta   94.08
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuNiW2
_chemical_formula_sum   'Cu1 Ni1 W2'
_cell_volume   55.16
_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
  Cu  Cu0  1  0.81  0.0  0.65  1.0
  Ni  Ni1  1  0.0  0.0  0.0  1.0
  W  W2  1  0.23  0.97  0.32  1.0
  W  W3  1  0.04  0.97  0.97  1.0

data_CuNiW2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.65
_cell_length_b   3.93
_cell_length_c   5.31
_cell_angle_alpha   90.0
_cell_angle_beta   94.08
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuNiW2
_chemical_formula_sum   'Cu1 Ni1 W2'
_cell_volume   55.16
_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
  Cu  Cu0  1  0.81  0.0  0.65  1.0
  Ni  Ni1  1  0.0  0.0  0.0  1.0
  W  W2  1  0.04  0.97  0.97  1.0
  W  W3  1  0.23  0.97  0.32  1.0

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