data_NiPW
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.84
_cell_length_b   5.84
_cell_length_c   3.77
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiPW
_chemical_formula_sum   'Ni3 P3 W3'
_cell_volume   111.41
_cell_formula_units_Z   3
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
  Ni  Ni0  1  0.47  0.0  0.89  1.0
  Ni  Ni1  1  0.26  0.27  0.89  1.0
  Ni  Ni2  1  0.18  0.78  0.89  1.0
  P  P3  1  0.92  0.69  0.89  1.0
  P  P4  1  0.0  0.37  0.89  1.0
  P  P5  1  0.0  0.0  0.0  1.0
  W  W6  1  0.42  0.0  0.0  1.0
  W  W7  1  0.21  0.09  0.0  1.0
  W  W8  1  0.29  0.96  0.0  1.0

data_NiPW
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.77
_cell_length_b   5.84
_cell_length_c   5.84
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiPW
_chemical_formula_sum   'Ni3 P3 W3'
_cell_volume   111.41
_cell_formula_units_Z   3
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
  Ni  Ni0  1  0.89  0.18  0.78  1.0
  Ni  Ni1  1  0.89  0.26  0.27  1.0
  Ni  Ni2  1  0.89  0.47  0.0  1.0
  P  P3  1  0.0  0.0  0.0  1.0
  P  P4  1  0.89  0.0  0.37  1.0
  P  P5  1  0.89  0.92  0.69  1.0
  W  W6  1  0.0  0.21  0.09  1.0
  W  W7  1  0.0  0.29  0.96  1.0
  W  W8  1  0.0  0.42  0.0  1.0

Ni Ni Ni P P P W W W
Ni Ni Ni P P P W W W 0 6 o o + 1 7 o o + 1 4 o o o 2 8 o o + 2 3 - o o 2 4 o o o 3 4 + o o 4 5 o o + 5 7 o o o 6 8 o - o 7 8 o - o 