data_ZrSn2W
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.37
_cell_length_b   3.37
_cell_length_c   7.2
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrSn2W
_chemical_formula_sum   'Zr1 Sn2 W1'
_cell_volume   81.78
_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  0.0  0.0  0.0  1.0
  Sn  Sn0  1  0.68  0.68  0.99  1.0
  Sn  Sn1  1  0.68  0.68  0.21  1.0
  W  W2  1  0.0  0.0  0.6  1.0

data_ZrSn2W
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.77
_cell_length_b   4.77
_cell_length_c   7.2
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ZrSn2W
_chemical_formula_sum   'Zr2 Sn4 W2'
_cell_volume   163.55
_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  0.0  0.0  0.0  1.0
  Sn  Sn1  2  0.18  0.5  0.21  1.0
  Sn  Sn2  2  0.18  0.5  0.99  1.0
  W  W3  2  0.0  0.0  0.6  1.0

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