data_ZrPW2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.61
_cell_length_b   5.61
_cell_length_c   3.05
_cell_angle_alpha   105.25
_cell_angle_beta   105.25
_cell_angle_gamma   122.19
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrPW2
_chemical_formula_sum   'Zr1 P1 W2'
_cell_volume   68.24
_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
  Zr  Zr3  1  0.71  0.0  0.0  1.0
  P  P0  1  0.0  0.0  0.0  1.0
  W  W1  1  0.52  0.46  0.28  1.0
  W  W2  1  0.52  0.54  0.28  1.0

data_ZrPW2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.05
_cell_length_b   4.55
_cell_length_c   5.61
_cell_angle_alpha   113.55
_cell_angle_beta   105.25
_cell_angle_gamma   91.29
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrPW2
_chemical_formula_sum   'Zr1 P1 W2'
_cell_volume   68.24
_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
  Zr  Zr0  1  -0.0  0.0  0.71  1.0
  P  P1  1  0.0  0.0  0.0  1.0
  W  W2  1  0.74  0.46  0.98  1.0
  W  W3  1  0.83  0.54  0.07  1.0

Zr P W W