data_ZrW
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.91
_cell_length_b   2.91
_cell_length_c   9.74
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   112.36
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrW
_chemical_formula_sum   'Zr2 W2'
_cell_volume   76.18
_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
  Zr  Zr2  1  0.62  0.79  0.44  1.0
  Zr  Zr3  1  0.62  0.21  0.3  1.0
  W  W0  1  0.62  0.79  0.7  1.0
  W  W1  1  0.62  0.21  0.04  1.0

data_ZrW
_symmetry_space_group_name_H-M   P-1
_cell_length_a   2.91
_cell_length_b   2.91
_cell_length_c   9.74
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   112.36
_symmetry_Int_Tables_number   2
_chemical_formula_structural   ZrW
_chemical_formula_sum   'Zr2 W2'
_cell_volume   76.18
_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
  Zr  Zr0  2  0.5  0.21  0.93  1.0
  W  W1  2  0.5  0.21  0.67  1.0

Zr Zr W W
Zr Zr W W 0 1 o + o 0 1 o o o 0 2 o o o 1 3 o o o 2 2 + + o 2 2 o + o 2 2 + o o 3 3 + + o 3 3 o + o 3 3 + o o 