data_Ti2VW2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.83
_cell_length_b   6.83
_cell_length_c   6.83
_cell_angle_alpha   148.27
_cell_angle_beta   148.27
_cell_angle_gamma   45.48
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2VW2
_chemical_formula_sum   'Ti2 V1 W2'
_cell_volume   87.87
_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  Ti0  1  0.0  0.0  0.48  1.0
  Ti  Ti1  1  0.0  0.0  0.12  1.0
  V  V2  1  0.0  0.0  0.0  1.0
  W  W3  1  0.0  0.87  0.15  1.0
  W  W4  1  0.87  0.0  0.15  1.0

data_Ti2VW2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.28
_cell_length_b   5.28
_cell_length_c   6.83
_cell_angle_alpha   90.0
_cell_angle_beta   112.74
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ti2VW2
_chemical_formula_sum   'Ti4 V2 W4'
_cell_volume   175.75
_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  0.12  0.0  0.12  1.0
  Ti  Ti1  2  0.48  0.0  0.48  1.0
  V  V2  2  0.0  0.0  0.0  1.0
  W  W3  4  0.22  0.07  0.28  1.0

Ti Ti V W W
Ti Ti V W W 0 4 - o o 0 3 o - o 1 2 o o o 3 4 - + o 