data_TiSnW2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.35
_cell_length_b   9.35
_cell_length_c   9.35
_cell_angle_alpha   18.37
_cell_angle_beta   18.37
_cell_angle_gamma   18.37
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiSnW2
_chemical_formula_sum   'Ti1 Sn1 W2'
_cell_volume   70.99
_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
  Ti  Ti1  1  0.0  0.0  0.0  1.0
  Sn  Sn0  1  0.0  0.0  0.79  1.0
  W  W2  1  0.0  0.0  0.99  1.0
  W  W3  1  0.0  0.0  0.59  1.0

data_TiSnW2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.17
_cell_length_b   2.99
_cell_length_c   9.35
_cell_angle_alpha   90.0
_cell_angle_beta   100.62
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TiSnW2
_chemical_formula_sum   'Ti2 Sn2 W4'
_cell_volume   141.97
_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
  Ti  Ti0  2  0.0  0.0  0.0  1.0
  Sn  Sn1  2  -0.0  0.0  0.21  1.0
  W  W2  2  -0.0  0.0  0.41  1.0
  W  W3  2  -0.0  0.0  0.01  1.0

Ti Sn W W
Ti Sn W W 0 2 o o - 0 1 o o - 1 3 o o o 1 2 o o o 