data_Ti2AsW
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.78
_cell_length_b   2.78
_cell_length_c   8.42
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2AsW
_chemical_formula_sum   'Ti2 As1 W1'
_cell_volume   65.1
_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  0.39  0.39  0.98  1.0
  Ti  Ti2  1  0.39  0.39  0.44  1.0
  As  As0  1  0.0  0.0  0.0  1.0
  W  W3  1  0.0  0.0  0.21  1.0

data_Ti2AsW
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.93
_cell_length_b   3.93
_cell_length_c   8.42
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ti2AsW
_chemical_formula_sum   'Ti4 As2 W2'
_cell_volume   130.19
_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  0.39  0.0  0.44  1.0
  Ti  Ti1  2  0.39  0.0  0.98  1.0
  As  As2  2  0.0  0.0  0.0  1.0
  W  W3  2  0.0  0.0  0.21  1.0

Ti Ti As W
Ti Ti As W 0 2 o o + 1 3 o o o 1 3 o + o 1 3 + o o 1 3 + + o 1 1 + o o 1 1 o + o 2 3 o o o 