data_ZrTiW2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.21
_cell_length_b   3.21
_cell_length_c   6.95
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrTiW2
_chemical_formula_sum   'Zr1 Ti1 W2'
_cell_volume   71.57
_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  0.6  0.6  0.41  1.0
  Ti  Ti0  1  0.0  0.0  0.41  1.0
  W  W1  1  0.6  0.6  0.06  1.0
  W  W2  1  0.0  0.0  0.55  1.0

data_ZrTiW2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.54
_cell_length_b   4.54
_cell_length_c   6.95
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ZrTiW2
_chemical_formula_sum   'Zr2 Ti2 W4'
_cell_volume   143.14
_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
  Zr  Zr0  2  0.1  0.5  0.41  1.0
  Ti  Ti1  2  0.0  0.0  0.41  1.0
  W  W2  2  0.0  0.0  0.55  1.0
  W  W3  2  0.1  0.5  0.06  1.0

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