data_BaSn2W
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.69
_cell_length_b   6.69
_cell_length_c   6.69
_cell_angle_alpha   153.11
_cell_angle_beta   122.89
_cell_angle_gamma   64.22
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaSn2W
_chemical_formula_sum   'Ba1 Sn2 W1'
_cell_volume   112.56
_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  0.0  1.0
  Sn  Sn1  1  0.0  0.2  0.35  1.0
  Sn  Sn2  1  0.55  0.0  0.32  1.0
  W  W3  1  0.0  0.0  0.66  1.0

data_BaSn2W
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.11
_cell_length_b   6.39
_cell_length_c   6.69
_cell_angle_alpha   118.55
_cell_angle_beta   103.44
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaSn2W
_chemical_formula_sum   'Ba1 Sn2 W1'
_cell_volume   112.56
_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  0.0  1.0
  Sn  Sn1  1  0.24  0.68  0.24  1.0
  Sn  Sn2  1  0.65  0.85  0.85  1.0
  W  W3  1  0.34  0.34  0.34  1.0

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