data_BaW2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.22
_cell_length_b   10.22
_cell_length_c   10.22
_cell_angle_alpha   17.47
_cell_angle_beta   17.47
_cell_angle_gamma   17.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaW2Se
_chemical_formula_sum   'Ba1 W2 Se1'
_cell_volume   83.84
_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  0.09  1.0
  W  W2  1  0.0  0.0  0.05  1.0
  W  W3  1  0.0  0.0  0.12  1.0
  Se  Se1  1  0.0  0.0  0.0  1.0

data_BaW2Se
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.37
_cell_length_b   3.1
_cell_length_c   10.22
_cell_angle_alpha   90.0
_cell_angle_beta   100.1
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BaW2Se
_chemical_formula_sum   'Ba2 W4 Se2'
_cell_volume   167.69
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  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
  Ba  Ba0  2  0.0  0.0  0.91  1.0
  W  W1  2  0.0  0.0  0.88  1.0
  W  W2  2  0.0  0.0  0.95  1.0
  Se  Se3  2  0.0  0.0  0.0  1.0

Ba W W Se