data_BaTaW
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.03
_cell_length_b   3.03
_cell_length_c   8.68
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaTaW
_chemical_formula_sum   'Ba1 Ta1 W1'
_cell_volume   68.86
_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  0.62  1.0
  Ta  Ta1  1  0.0  0.75  0.18  1.0
  W  W2  1  0.51  0.87  0.56  1.0

data_BaTaW
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.03
_cell_length_b   3.03
_cell_length_c   8.68
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaTaW
_chemical_formula_sum   'Ba1 Ta1 W1'
_cell_volume   68.86
_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  0.62  1.0
  Ta  Ta1  1  0.0  0.75  0.18  1.0
  W  W2  1  0.51  0.87  0.56  1.0

Ba Ta W
Ba Ta W 0 2 - - o 1 1 + + o 1 1 o + o 1 1 + o o 1 2 o o o 