data_Cu2PW
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.74
_cell_length_b   2.74
_cell_length_c   7.74
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   106.52
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu2PW
_chemical_formula_sum   'Cu2 P1 W1'
_cell_volume   55.82
_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  0.0  0.0  0.66  1.0
  Cu  Cu1  1  0.64  0.0  0.81  1.0
  P  P2  1  0.0  0.0  0.85  1.0
  W  W3  1  0.64  0.0  0.01  1.0

data_Cu2PW
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.74
_cell_length_b   2.74
_cell_length_c   7.74
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   106.52
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu2PW
_chemical_formula_sum   'Cu2 P1 W1'
_cell_volume   55.82
_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  0.0  0.0  0.66  1.0
  Cu  Cu1  1  0.64  0.0  0.81  1.0
  P  P2  1  0.0  0.0  0.85  1.0
  W  W3  1  0.64  0.0  0.01  1.0

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