data_BaTiW2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.87
_cell_length_b   5.87
_cell_length_c   2.92
_cell_angle_alpha   100.05
_cell_angle_beta   100.05
_cell_angle_gamma   122.05
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaTiW2
_chemical_formula_sum   'Ba1 Ti1 W2'
_cell_volume   79.42
_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  0.84  0.0  0.0  1.0
  Ti  Ti1  1  0.0  0.0  0.0  1.0
  W  W2  1  0.9  0.57  0.36  1.0
  W  W3  1  0.9  0.43  0.36  1.0

data_BaTiW2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.92
_cell_length_b   5.37
_cell_length_c   5.87
_cell_angle_alpha   114.69
_cell_angle_beta   100.05
_cell_angle_gamma   99.3
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaTiW2
_chemical_formula_sum   'Ba1 Ti1 W2'
_cell_volume   79.42
_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  0.0  0.84  1.0
  Ti  Ti1  1  0.0  0.0  0.0  1.0
  W  W2  1  0.79  0.43  0.33  1.0
  W  W3  1  0.93  0.57  0.46  1.0

Ba Ti W W