data_CuW2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.58
_cell_length_b   9.58
_cell_length_c   9.58
_cell_angle_alpha   164.14
_cell_angle_beta   155.37
_cell_angle_gamma   29.43
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuW2
_chemical_formula_sum   'Cu2 W4'
_cell_volume   99.96
_cell_formula_units_Z   2
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  0.0  0.02  0.45  1.0
  Cu  Cu1  1  0.32  0.02  0.81  1.0
  W  W2  1  0.0  0.02  0.79  1.0
  W  W3  1  0.32  0.02  0.47  1.0
  W  W4  1  0.0  0.02  0.44  1.0
  W  W5  1  0.32  0.02  0.83  1.0

data_CuW2
_symmetry_space_group_name_H-M   P-1
_cell_length_a   2.64
_cell_length_b   4.08
_cell_length_c   9.58
_cell_angle_alpha   102.31
_cell_angle_beta   97.93
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   CuW2
_chemical_formula_sum   'Cu2 W4'
_cell_volume   99.96
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.5  0.32  0.98  1.0
  W  W1  2  0.5  0.3  0.97  1.0
  W  W2  2  0.5  0.34  0.68  1.0

Cu Cu W W W W
Cu Cu W W W W 0 4 o o o 0 2 o o o 0 3 o o o 1 5 o o o 1 2 o o o 1 3 o o o 2 2 o + + 2 5 o o o 3 3 o + + 3 4 o o o 