data_BaTiW2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.51
_cell_length_b   7.51
_cell_length_c   7.51
_cell_angle_alpha   153.71
_cell_angle_beta   145.24
_cell_angle_gamma   44.1
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaTiW2
_chemical_formula_sum   'Ba1 Ti1 W2'
_cell_volume   106.65
_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
  Ba  Ba0  1  0.71  0.0  0.33  1.0
  Ti  Ti1  1  0.0  0.0  0.91  1.0
  W  W2  1  0.71  0.0  0.44  1.0
  W  W3  1  0.0  0.0  0.2  1.0

data_BaTiW2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.42
_cell_length_b   4.49
_cell_length_c   7.51
_cell_angle_alpha   107.38
_cell_angle_beta   103.14
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaTiW2
_chemical_formula_sum   'Ba1 Ti1 W2'
_cell_volume   106.65
_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
  Ba  Ba0  1  0.0  0.33  0.62  1.0
  Ti  Ti1  1  0.0  0.91  0.91  1.0
  W  W2  1  0.0  0.2  0.2  1.0
  W  W3  1  0.0  0.44  0.74  1.0

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