data_BaW2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.64
_cell_length_b   5.64
_cell_length_c   9.16
_cell_angle_alpha   104.33
_cell_angle_beta   104.33
_cell_angle_gamma   32.56
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaW2
_chemical_formula_sum   'Ba2 W4'
_cell_volume   151.69
_cell_formula_units_Z   2
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  0.16  0.0  0.7  1.0
  Ba  Ba1  1  0.32  0.0  0.15  1.0
  W  W2  1  0.13  0.0  0.89  1.0
  W  W3  1  0.33  0.0  0.51  1.0
  W  W4  1  0.15  0.0  0.34  1.0
  W  W5  1  0.35  0.0  0.96  1.0

data_BaW2
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.16
_cell_length_b   5.64
_cell_length_c   9.16
_cell_angle_alpha   104.33
_cell_angle_beta   90.0
_cell_angle_gamma   106.28
_symmetry_Int_Tables_number   2
_chemical_formula_structural   BaW2
_chemical_formula_sum   'Ba2 W4'
_cell_volume   151.69
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.0  0.42  0.78  1.0
  W  W1  2  0.0  0.39  0.96  1.0
  W  W2  2  0.0  0.41  0.41  1.0

Ba Ba W W W W
Ba Ba W W W W 0 2 o o o 1 5 o o - 2 5 o o o 3 4 o o o 