data_NiPW
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.89
_cell_length_b   4.89
_cell_length_c   4.89
_cell_angle_alpha   144.56
_cell_angle_beta   144.56
_cell_angle_gamma   50.99
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiPW
_chemical_formula_sum   'Ni1 P1 W1'
_cell_volume   38.99
_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
  Ni  Ni0  1  0.0  0.0  0.68  1.0
  P  P1  1  0.0  0.0  0.96  1.0
  W  W2  1  0.0  0.0  0.99  1.0

data_NiPW
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.21
_cell_length_b   4.21
_cell_length_c   4.89
_cell_angle_alpha   90.0
_cell_angle_beta   115.5
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   NiPW
_chemical_formula_sum   'Ni2 P2 W2'
_cell_volume   77.99
_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
  Ni  Ni0  2  0.18  0.5  0.68  1.0
  P  P1  2  0.46  0.5  0.96  1.0
  W  W2  2  0.49  0.5  0.99  1.0

Ni P W